-
-

HTR40

+
+

BAKERJCC93

-
Database of Hydrogen transfer reactions.
-
Geometries from Bozkaya and Sherrill.
-
Reference energies from Bozkaya and Sherrill.
+
Database of molecules that are challenging to optimize.
+
Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported +in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few +further corrections.
+
No reference energies defined.
    -

  • benchmark

    -
      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • -
    -
    • +

  • cp 'off'

    • +

  • rlxd 'off'

  • subset

      -

    • 'small' <members_description>

      • -

    • 'large' <members_description>

      • -

    • '<subset>' <members_description>

      • +

    • 'small'

      • +

    • 'large'

-
-

A24alt

+
+

HBC6

-
Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries from <Reference>.
-
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
+
Geometries from and original reference interaction energies from Thanthiriwatte et al. JCTC 7 88 (2011).
+
Revised reference interaction energies from Marshall et al. JCP 135 194102 (2011).
    -

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • -

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

    • +

  • cp 'off' || 'on'

    • +

  • rlxd 'off' || 'on'

  • benchmark

      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • +

    • 'HBC60' Thanthiriwatte et al. JCTC 7 88 (2011).

      • +

    • \(\Rightarrow\) 'HBC6A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • +

    • 'HBC6ARLX' Sherrill group, unpublished.

  • subset

      -

    • 'small' <members_description>

      • -

    • 'large' <members_description>

      • -

    • '<subset>' <members_description>

      • +

    • 'small'

      • +

    • 'large'

      • +

    • 'equilibrium' equilibrium points for the six systems

      • +

    • 'FaOOFaOO' dissociation curve for formic acid dimer

      • +

    • 'FaONFaON' dissociation curve for formamide dimer

      • +

    • 'FaNNFaNN' dissociation curve for formamidine dimer

      • +

    • 'FaOOFaON' dissociation curve for formic acid- formamide complex

      • +

    • 'FaONFaNN' dissociation curve for formamide- formamidine complex

      • +

    • 'FaOOFaNN' dissociation curve for formic acid- formamidine complex

-
-

CORE

-
-
Database of Pulay corannulene structures. Subsumed into CFLOW.
-
-
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

    • -
-
-
-
-

NCB31

+
+

A24alt

-
Database (Truhlar) of several classes of noncovalent interactions.
-
Geometries from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
-
Reference energies from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
-
First comprehensive citation JPCA 109 5656 (2005).
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from <Reference>.
+
Reference interaction energies from Rezac and Hobza, JCTC (in press).
-
-

O24by5

+
+

O24by5mb

Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
-
Variant without midbonds.
+
Variant with ghosted hydrogen as midbonds in the COM.

no | name | subset
@@ -287,152 +275,72 @@

-
-

A24

+
+

HSG

-
Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries from <Reference>.
-
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
+
Geometries from and original reference energies from Faver et al. JCTC 7 790 (2011).
+
Revised reference interaction energies (HSGA) from Marshall et al. JCP 135 194102 (2011).
    -

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • -

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

    • +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

  • benchmark

      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • -
    -
    • -

  • subset

    -
      -

    • 'small' <members_description>

      • -

    • 'large' <members_description>

      • -

    • '<subset>' <members_description>

      • +

    • 'HSG0' Faver et al. JCTC 7 790 (2011).

      • +

    • \(\Rightarrow\) 'HSGA' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

    • -
-
-
-
-

S66

-
-
Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
-
-
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

  • subset

    • 'small'

    • 'large'

      • -

    • 'HB' hydrogen-bonded systems

      • -

    • 'MX' mixed-influence systems

      • -

    • 'DD' dispersion-dominated systems

-
-

JSCH

+
+

SSI

-
Database (Hobza) of interaction energies for nucelobase pairs.
-
Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
-
Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).
+
Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
+
Geometries from Kenneth Merz Group, Univ. of Florida.
+
Reference interaction energies from <Reference>.
+
Part of the BioFragment Database (BFDb).

  • cp 'off' || 'on'

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'HB' hydrogen-bonded systems (coplanar base-pairs)

      • -

    • 'MX' interstrand systems (adjacent base-pairs on different strands)

      • -

    • 'DD' stacked systems (adjacent base-pairs on same strand)

      • -
    -
-
-

HBC6

+
+

S22

-
Database (Sherrill) of interaction energies for dissociation curves of doubly hydrogen-bonded bimolecular complexes.
-
Geometries from and original reference interaction energies from Thanthiriwatte et al. JCTC 7 88 (2011).
-
Revised reference interaction energies from Marshall et al. JCP 135 194102 (2011).
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from Jurecka et al. PCCP 8 1985 (2006).
+
First revision to interaction energies (S22A) from Takatani et al. JCP 132 144104 (2010).
+
Second revision to interaction energies (S22B) from Marshall et al. JCP 135 194102 (2011).

  • cp 'off' || 'on'

    • -

  • rlxd 'off' || 'on'

    • +

  • rlxd 'off'

  • benchmark

      -

    • 'HBC60' Thanthiriwatte et al. JCTC 7 88 (2011).

      • -

    • \(\Rightarrow\) 'HBC6A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • -

    • 'HBC6ARLX' Sherrill group, unpublished.

      • -
    -
    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'equilibrium' equilibrium points for the six systems

      • -

    • 'FaOOFaOO' dissociation curve for formic acid dimer

      • -

    • 'FaONFaON' dissociation curve for formamide dimer

      • -

    • 'FaNNFaNN' dissociation curve for formamidine dimer

      • -

    • 'FaOOFaON' dissociation curve for formic acid- formamide complex

      • -

    • 'FaONFaNN' dissociation curve for formamide- formamidine complex

      • -

    • 'FaOOFaNN' dissociation curve for formic acid- formamidine complex

      • +

    • 'S220' Jurecka et al. PCCP 8 1985 (2006).

      • +

    • 'S22A' Takatani et al. JCP 132 144104 (2010).

      • +

    • \(\Rightarrow\) 'S22B' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

    • -
-
-
-
-

BAKERJCC96

-
-
Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
-
-
as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
-
-
No reference energies defined.
-
-
    -

  • cp 'off'

    • -

  • rlxd 'off'

    • -
-
-
-
-

BASIC

-
-
Database of simple molecules, mostly for testing.
-
Geometries from nowhere special, and no reference energies defined.
-
-
    -

  • cp 'off'

    • -

  • rlxd 'off'

    • -

  • subset ['h2o', 'nh3', 'ch4']

    • -
-
-
-
-

BAKERJCC93

-
-
Database of molecules that are challenging to optimize.
-
Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported -in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few -further corrections.
-
No reference energies defined.
-
-
    -

  • cp 'off'

    • -

  • rlxd 'off'

  • subset

      -

    • 'small'

      • -

    • 'large'

      • +

    • 'small' water dimer, methane dimer, ethene-ethine

      • +

    • 'large' adenine-thymine

      • +

    • 'HB' hydrogen-bonded systems

      • +

    • 'MX' mixed-influence systems

      • +

    • 'DD' dispersion-dominated systems

      • +

    • 'S11' smaller systems in S22

      • +

    • 'WATER' water dimer

@@ -456,12 +364,11 @@

-
-

S66by8

+
+

S66

Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries and reference interaction energies from Rezac et al. JCTC 7 2427 (2011).
-
Note that the S66by8-N-1.0 members are not quite the same geometries as S66-N.
+
Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
-
-

HTBH

-
-
Database (Truhlar) of hydrogen-transfer barrier height reactions.
-
Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
-
Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
+
+

RSE42

+
+
Database of radical stabilization energies.
+
Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
+
Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
    -

  • cp 'off'

    • -

  • rlxd 'off'

    • +

  • benchmark

    +
      +

    • 'RSE42' [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • +

    • \(\Rightarrow\) 'RSE42' \(\Leftarrow\) [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • +
    +

  • subset

      -

    • 'small'

      • -

    • 'large'

      • +

    • 'small' <members_description>

      • +

    • 'large' <members_description>

      • +

    • 'RSE30' smaller systems in RSE42

      • +

    • '<subset>' <members_description>

-
-

RSE42

+
+

A24

-
Database of radical stabilization energies.
-
Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
-
Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from <Reference>.
+
Reference interaction energies from Rezac and Hobza, JCTC (in press).
    +

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • +

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

  • benchmark

      -

    • 'RSE42' [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • -

    • \(\Rightarrow\) 'RSE42' \(\Leftarrow\) [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • +

    • '<benchmark_name>' <Reference>.

      • +

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

  • subset

    • 'small' <members_description>

    • 'large' <members_description>

      • -

    • 'RSE30' smaller systems in RSE42

    • '<subset>' <members_description>

+
+

O24by5

+
+
Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
+
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
+
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
+
Variant without midbonds.
+

+
no | name | subset
+
+
1 | CN - He | DD
+
2 | NH - He | DD
+
3 | C2H3 - C2H4 | DD
+
4 | O2 - H2 | DD
+
5 | NH - Ar | DD
+
6 | CN - Ar | DD
+
7 | O2 - N2 | DD
+
8 | H2O - O2(sp) | DD
+
9 | O2 - O2 | DD
+
+
10 | NH - NH | ED
+
11 | CH2O - NH2 | ED
+
12 | H2O - Na | ED
+
13 | H2O - OH | ED
+
14 | H2O - O2H | ED
+
15 | Li - NH3(gm) | ED
+
16 | Li - O2 | MX
+
17 | CN - H2 | MX
+
18 | Li - NH3(lm) | MX
+
19 | H2O - O2(gm) | MX
+
20 | Na - Li | MX
+
21 | CO2 - O2 | MX
+
22 | C2H3 - CO2 | MX
+
23 | He* - He* | MX
+
24 | HF - CO+ | MX
+
+
    +

  • cp 'on'

    • +

  • subset +- 'DD' dispersion-dominated systems +- 'ED' electrostatically-dominated systems +- 'MX' mixed-interaction systems

    • +
+
+

BENCH12

@@ -556,22 +514,16 @@

-
-

HSG

+
+

HTBH

-
Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
-
Geometries from and original reference energies from Faver et al. JCTC 7 790 (2011).
-
Revised reference interaction energies (HSGA) from Marshall et al. JCP 135 194102 (2011).
+
Database (Truhlar) of hydrogen-transfer barrier height reactions.
+
Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
+
Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
    -

  • cp 'off' || 'on'

    • +

  • cp 'off'

  • rlxd 'off'

    • -

  • benchmark

    -
      -

    • 'HSG0' Faver et al. JCTC 7 790 (2011).

      • -

    • \(\Rightarrow\) 'HSGA' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • -
    -

  • subset

    • 'small'

      • @@ -581,13 +533,10 @@

      -
      -

      BBI

      +
      +

      CORE

      -
      Database (Merz) of protein backbone-backbone interactions.
      -
      Geometries from Kenneth Merz Group, Univ. of Florida.
      -
      Reference interaction energies from Sherrill group, Georgia Tech.
      -
      Part of the BioFragment Database (BFDb).
      +
      Database of Pulay corannulene structures. Subsumed into CFLOW.

      • cp 'off' || 'on'

        • @@ -595,40 +544,27 @@

        -
        -

        S22by5

        +
        +

        HTR40

        -
        Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
        -
        Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
        -
        Note that the S22by5-N-1.0 members are essentially the same geometries as S22-N (there’s trivial round-off error) but the reference interaction energies for S22by5 are of lower quality than those of S22.
        +
        Database of Hydrogen transfer reactions.
        +
        Geometries from Bozkaya and Sherrill.
        +
        Reference energies from Bozkaya and Sherrill.
          -

        • cp 'off' || 'on'

          • -

        • rlxd 'off'

          • -

        • subset

          +

        • benchmark

            -

          • 'small'

            • -

          • 'large'

            • -

          • 'equilibrium'

            • -

          • 'mol1' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 1

            • -

          • …

            • -

          • 'mol22' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 22

            • +

          • '<benchmark_name>' <Reference>.

            • +

          • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

          • +

        • subset

          +
            +

          • 'small' <members_description>

            • +

          • 'large' <members_description>

            • +

          • '<subset>' <members_description>

          -
        -
        -
        -

        SSI

        -
        -
        Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
        -
        Geometries from Kenneth Merz Group, Univ. of Florida.
        -
        Reference interaction energies from <Reference>.
        -
        Part of the BioFragment Database (BFDb).
        -
        -
          -

        • cp 'off' || 'on'

          • -

        • rlxd 'off'

          • +
        @@ -676,33 +612,59 @@

        -
        -

        S22

        +
        +

        JSCH

        -
        Database (Hobza) of interaction energies for bimolecular complexes.
        -
        Geometries from Jurecka et al. PCCP 8 1985 (2006).
        -
        First revision to interaction energies (S22A) from Takatani et al. JCP 132 144104 (2010).
        -
        Second revision to interaction energies (S22B) from Marshall et al. JCP 135 194102 (2011).
        +
        Database (Hobza) of interaction energies for nucelobase pairs.
        +
        Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
        +
        Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).

        • cp 'off' || 'on'

        • rlxd 'off'

          • -

        • benchmark

          +

        • subset

            -

          • 'S220' Jurecka et al. PCCP 8 1985 (2006).

            • -

          • 'S22A' Takatani et al. JCP 132 144104 (2010).

            • -

          • \(\Rightarrow\) 'S22B' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

            • +

          • 'small'

            • +

          • 'large'

            • +

          • 'HB' hydrogen-bonded systems (coplanar base-pairs)

            • +

          • 'MX' interstrand systems (adjacent base-pairs on different strands)

            • +

          • 'DD' stacked systems (adjacent base-pairs on same strand)

          • +
        +
        +
        +
        +

        BASIC

        +
        +
        Database of simple molecules, mostly for testing.
        +
        Geometries from nowhere special, and no reference energies defined.
        +
        +
          +

        • cp 'off'

          • +

        • rlxd 'off'

          • +

        • subset ['h2o', 'nh3', 'ch4']

          • +
        +
        +
        +
        +

        S66by8

        +
        +
        Database (Hobza) of interaction energies for bimolecular complexes.
        +
        Geometries and reference interaction energies from Rezac et al. JCTC 7 2427 (2011).
        +
        Note that the S66by8-N-1.0 members are not quite the same geometries as S66-N.
        +
        +
          +

        • cp 'off' || 'on'

          • +

        • rlxd 'off'

        • subset

            -

          • 'small' water dimer, methane dimer, ethene-ethine

            • -

          • 'large' adenine-thymine

            • -

          • 'HB' hydrogen-bonded systems

            • -

          • 'MX' mixed-influence systems

            • -

          • 'DD' dispersion-dominated systems

            • -

          • 'S11' smaller systems in S22

            • -

          • 'WATER' water dimer

            • +

          • 'small'

            • +

          • 'large'

            • +

          • 'equilibrium'

            • +

          • 'HB' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve hydrogen-bonded systems

            • +

          • 'MX' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve mixed-influence systems

            • +

          • 'DD' eight-point (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) \(\times R_{eq}\) dissociation curve dispersion-dominated systems

        @@ -729,48 +691,86 @@

        -
        -

        O24by5mb

        +
        +

        NCB31

        -
        Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
        -
        Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
        -
        Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
        -
        Variant with ghosted hydrogen as midbonds in the COM.
        -

        -
        no | name | subset
        +
        Database (Truhlar) of several classes of noncovalent interactions.
        +
        Geometries from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
        +
        Reference energies from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
        +
        First comprehensive citation JPCA 109 5656 (2005).
        +
        +
          +

        • cp 'off' || 'on'

          • +

        • rlxd 'off' || 'on'

          • +

        • benchmark

          +
            +

          • '<benchmark_name>' <Reference>.

            • +

          • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

            • +
          +
          • +

        • subset

          +
            +

          • 'small' 3: HF-HF, He-Ne, HCCH-HCCH

            • +

          • 'large' 1: BzBz_PD

            • +

          • 'HB6' hydrogen-bonded

            • +

          • 'CT7' charge-transfer

            • +

          • 'DI6' dipole-interacting

            • +

          • 'WI7' weakly interacting

            • +

          • 'PPS5' pi-pi stacking

            • +
          +
          • +
        +
        +
        +
        +

        BBI

        -
        1 | CN - He | DD
        -
        2 | NH - He | DD
        -
        3 | C2H3 - C2H4 | DD
        -
        4 | O2 - H2 | DD
        -
        5 | NH - Ar | DD
        -
        6 | CN - Ar | DD
        -
        7 | O2 - N2 | DD
        -
        8 | H2O - O2(sp) | DD
        -
        9 | O2 - O2 | DD
        +
        Database (Merz) of protein backbone-backbone interactions.
        +
        Geometries from Kenneth Merz Group, Univ. of Florida.
        +
        Reference interaction energies from Sherrill group, Georgia Tech.
        +
        Part of the BioFragment Database (BFDb).
        -
        10 | NH - NH | ED
        -
        11 | CH2O - NH2 | ED
        -
        12 | H2O - Na | ED
        -
        13 | H2O - OH | ED
        -
        14 | H2O - O2H | ED
        -
        15 | Li - NH3(gm) | ED
        -
        16 | Li - O2 | MX
        -
        17 | CN - H2 | MX
        -
        18 | Li - NH3(lm) | MX
        -
        19 | H2O - O2(gm) | MX
        -
        20 | Na - Li | MX
        -
        21 | CO2 - O2 | MX
        -
        22 | C2H3 - CO2 | MX
        -
        23 | He* - He* | MX
        -
        24 | HF - CO+ | MX
        +
          +

        • cp 'off' || 'on'

          • +

        • rlxd 'off'

          • +
        +
        +
        +
        +

        BAKERJCC96

        +
        +
        Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
        +
        +
        as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
        +
        +
        No reference energies defined.
          -

        • cp 'on'

          • -

        • subset -- 'DD' dispersion-dominated systems -- 'ED' electrostatically-dominated systems -- 'MX' mixed-interaction systems

          • +

        • cp 'off'

          • +

        • rlxd 'off'

          • +
        +
        +
        +
        +

        S22by5

        +
        +
        Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
        +
        Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
        +
        Note that the S22by5-N-1.0 members are essentially the same geometries as S22-N (there’s trivial round-off error) but the reference interaction energies for S22by5 are of lower quality than those of S22.
        +
        +
          +

        • cp 'off' || 'on'

          • +

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          • +

        • subset

          +
            +

          • 'small'

            • +

          • 'large'

            • +

          • 'equilibrium'

            • +

          • 'mol1' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 1

            • +

          • …

            • +

          • 'mol22' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 22

            • +
          +
        @@ -827,32 +827,32 @@

        $('#searchbox').show(0);

        table of contents

        @@ -902,7 +902,7 @@

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        Navigation

      • Psithon Functions: Invoking a Calculation
      • Database — database()
        • -
      • HTR40
        • +
      • BAKERJCC93

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    def2-universal-jkfit

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    Navigation

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    Navigation

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    At

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    -

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    H

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    +

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    H

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    -

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    def2-tzvppd-ri

    +

    def2-tzvppd

    5D/7F

    H

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    @@ -6783,7 +6708,7 @@

    Navigation

    At

    Rn

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    def2-svpd-ri

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    def2-universal-jfit

    5D/7F

    H

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    @@ -6858,7 +6783,7 @@

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    At

    Rn

    -

    def2-msvp

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    def2-tzvpd

    5D/7F

    H

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    @@ -6933,7 +6858,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpd

    +

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    5D/7F

    H

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    @@ -7008,7 +6933,7 @@

    Navigation

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    Rn

    -

    def2-tzvpd

    +

    def2-qzvpp

    5D/7F

    H

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    @@ -7083,7 +7008,7 @@

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    At

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    def2-svp-ri

    +

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    5D/7F

    H

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    @@ -7158,7 +7083,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvpd-ri

    +

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    5D/7F

    H

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    @@ -7233,7 +7158,82 @@

    Navigation

    At

    Rn

    -

    def2-universal-jfit

    +

    def2-qzvp-ri

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    5D/7F

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    H

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    5D/7F

    H

    He

    @@ -7308,7 +7308,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvp-ri

    +

    def2-qzvppd-ri

    5D/7F

    H

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    @@ -7383,7 +7383,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpp

    +

    def2-universal-jkfit

    5D/7F

    H

    He

    @@ -7458,7 +7458,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvppd-ri

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    H

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    @@ -7612,7 +7612,7 @@

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    -

    aug-pcsseg-0

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    @@ -7912,8 +7912,8 @@

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    @@ -8287,7 +8287,7 @@

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    +

    Se

    +

    Br

    +

    Kr

    @@ -9249,27 +9265,27 @@

    Navigation

    + +

    cc-pvdz-jkfit

    +

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    - - - - - - - - - - - - -

    cc-pvdz-f12-optri

    -

    5D/7F

    - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -9282,6 +9298,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9318,6 +9340,21 @@

    Navigation

    + +

    cc-pvdz-canonical

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + @@ -9340,45 +9377,8 @@

    Navigation

    - -

    cc-pvdz-dk

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -9416,7 +9416,7 @@

    Navigation

    -

    cc-pvdz-ri

    +

    cc-pwcvdz

    5D/7F

    H

    He

    @@ -9448,12 +9448,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -9490,21 +9484,27 @@

    Navigation

    - -

    cc-pvdz-jkfit

    -

    5D/7F

    -

    H

    + + + + +

    cc-pcvdz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -9512,6 +9512,12 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + @@ -9523,12 +9529,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -9566,7 +9566,7 @@

    Navigation

    -

    cc-pwcvdz

    +

    cc-pvdz

    5D/7F

    H

    He

    @@ -9587,23 +9587,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9641,7 +9641,7 @@

    Navigation

    -

    cc-pvdz

    +

    cc-pvdz-ri

    5D/7F

    H

    He

    @@ -9662,17 +9662,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -9716,7 +9716,7 @@

    Navigation

    -

    cc-pwcvdz-ri

    +

    cc-pcvdz-dk

    5D/7F

    H

    He

    @@ -9791,12 +9791,12 @@

    Navigation

    -

    cc-pvdz-canonical

    +

    cc-pvdz-f12

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    @@ -9805,12 +9805,12 @@

    Navigation

    Ne

    - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -9866,20 +9866,20 @@

    Navigation

    -

    cc-pcvdz

    +

    cc-pcvdz-f12

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -9887,7 +9887,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -9941,7 +9941,7 @@

    Navigation

    -

    cc-pcvdz-dk

    +

    cc-pwcvdz-ri

    5D/7F

    H

    He

    @@ -10016,26 +10016,26 @@

    Navigation

    -

    cc-pcvdz-f12

    +

    cc-pvdz-f12-optri

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + @@ -10166,20 +10166,20 @@

    Navigation

    -

    cc-pv_dpd_z-jkfit

    +

    cc-pv_dpd_z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -10241,7 +10241,7 @@

    Navigation

    -

    cc-pwcv_dpd_z-ri

    +

    cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -10316,20 +10316,20 @@

    Navigation

    -

    cc-pv_dpd_z

    +

    cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -10337,17 +10337,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -10391,7 +10391,7 @@

    Navigation

    -

    cc-pv_dpd_z-ri

    +

    cc-pwcv_dpd_z-ri

    5D/7F

    H

    He

    @@ -10423,12 +10423,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10466,7 +10466,7 @@

    Navigation

    -

    cc-pwcv_dpd_z

    +

    cc-pv_dpd_z

    5D/7F

    H

    He

    @@ -10487,6 +10487,27 @@

    Navigation

    Cl

    Ar

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -10519,6 +10540,31 @@

    Navigation

    + +

    aug-cc-pcvdz-dk

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + @@ -10540,52 +10586,6 @@

    Navigation

    - -

    aug-cc-pvdz-jkfit

    -

    5D/7F

    -

    H

    - - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - - @@ -10616,20 +10616,20 @@

    Navigation

    -

    aug-cc-pvdz-dual

    +

    aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -10691,20 +10691,20 @@

    Navigation

    -

    aug-cc-pvdzp-ri

    +

    aug-cc-pvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -10713,16 +10713,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -10766,7 +10766,7 @@

    Navigation

    -

    aug-cc-pcvdz-dk

    +

    aug-cc-pvdz-dk

    5D/7F

    H

    He

    @@ -10788,22 +10788,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10841,10 +10841,10 @@

    Navigation

    -

    aug-cc-pvdz-ri

    +

    aug-cc-pvdzp-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -10916,7 +10916,7 @@

    Navigation

    -

    aug-cc-pvdz-dk

    +

    aug-cc-pvdzp

    5D/7F

    H

    He

    @@ -10938,16 +10938,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -10991,20 +10991,20 @@

    Navigation

    -

    aug-cc-pvdz

    +

    aug-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11013,16 +11013,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -11066,20 +11066,20 @@

    Navigation

    -

    aug-cc-pcvdz

    +

    aug-cc-pvdzp-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11098,12 +11098,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11141,20 +11141,20 @@

    Navigation

    -

    aug-cc-pvdzp-jkfit

    +

    aug-cc-pvdz-dual

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -11173,12 +11173,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -11216,7 +11216,7 @@

    Navigation

    -

    aug-cc-pwcvdz

    +

    aug-cc-pcvdz

    5D/7F

    H

    He

    @@ -11291,7 +11291,7 @@

    Navigation

    -

    aug-cc-pvdzp

    +

    aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -11323,12 +11323,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -11366,7 +11366,7 @@

    Navigation

    -

    aug-cc-pwcvdz-ri

    +

    aug-cc-pvdz-ri

    5D/7F

    H

    He

    @@ -11398,12 +11398,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11441,20 +11441,20 @@

    Navigation

    -

    aug-cc-pcv_dpd_z

    +

    aug-cc-pv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11470,15 +11470,15 @@

    Navigation

    - - - - - - - - - + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11516,10 +11516,10 @@

    Navigation

    -

    aug-cc-pv_dpd_z-ri

    +

    aug-cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -11591,20 +11591,20 @@

    Navigation

    -

    aug-cc-pv_dpd_z

    +

    aug-cc-pwcv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11613,22 +11613,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -11665,21 +11649,37 @@

    Navigation

    - -

    aug-cc-pv_dpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + + + + + + + +

    aug-cc-pwcv_dpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -11698,12 +11698,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -11741,7 +11741,7 @@

    Navigation

    -

    aug-cc-pwcv_dpd_z

    +

    aug-cc-pcv_dpd_z

    5D/7F

    H

    He

    @@ -11816,20 +11816,20 @@

    Navigation

    -

    aug-cc-pwcv_dpd_z-ri

    +

    aug-cc-pv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -11838,22 +11838,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11891,7 +11891,7 @@

    Navigation

    -

    d-aug-cc-pvdz

    +

    d-aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -11966,7 +11966,7 @@

    Navigation

    -

    d-aug-cc-pcvdz

    +

    d-aug-cc-pvdz

    5D/7F

    H

    He

    @@ -12041,7 +12041,7 @@

    Navigation

    -

    d-aug-cc-pwcvdz

    +

    d-aug-cc-pcvdz

    5D/7F

    H

    He

    @@ -12116,7 +12116,7 @@

    Navigation

    -

    heavy-aug-cc-pcvdz

    +

    heavy-aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -12266,7 +12266,7 @@

    Navigation

    -

    heavy-aug-cc-pvdz-dk

    +

    heavy-aug-cc-pvdz

    5D/7F

    H

    He

    @@ -12341,20 +12341,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz-jkfit

    +

    heavy-aug-cc-pcvdz

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -12373,12 +12373,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -12416,20 +12416,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz-ri

    +

    heavy-aug-cc-pvdz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -12438,16 +12438,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -12491,20 +12491,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz

    +

    heavy-aug-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12513,16 +12513,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -12566,20 +12566,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz

    +

    heavy-aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12641,7 +12641,7 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz-ri

    +

    heavy-aug-cc-pvdz-ri

    5D/7F

    H

    He

    @@ -12673,12 +12673,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -12866,7 +12866,7 @@

    Navigation

    -

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    Navigation

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    + + + + + + + + + + + + + + + + @@ -12941,20 +12941,20 @@

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    Navigation

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    Navigation

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    @@ -13316,20 +13316,20 @@

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    Navigation

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    Navigation

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    + + + + + + + + + + + + + + + + @@ -14220,8 +14220,26 @@

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    @@ -15045,44 +15045,44 @@

    Navigation

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    + + + + + + + + + + + + + + + + + + @@ -15120,7 +15120,7 @@

    Navigation

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    Navigation

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    + + + + + + + + + + @@ -15270,7 +15270,7 @@

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    Navigation

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    Navigation

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    @@ -15420,7 +15420,7 @@

    Navigation

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    Navigation

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    aug-cc-pwcvtz-ri

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    Navigation

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    Navigation

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    @@ -15711,6 +15719,9 @@

    Navigation

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    Navigation

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    @@ -15752,6 +15742,16 @@

    Navigation

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    @@ -15870,20 +15870,20 @@

    Navigation

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    aug-cc-pwcvtz

    +

    aug-cc-pvtz-jkfit

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    B

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    Navigation

    Ar

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    @@ -15912,6 +15902,16 @@

    Navigation

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    + + + + @@ -15945,7 +15945,7 @@

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    @@ -16020,20 +16020,20 @@

    Navigation

    -

    aug-cc-pvtz-jkfit

    +

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    @@ -16042,16 +16042,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    @@ -16095,7 +16095,7 @@

    Navigation

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    aug-cc-pcvtz-dk

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    Navigation

    Ar

    - - - - - - - - - - +

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    @@ -16170,20 +16170,20 @@

    Navigation

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    aug-cc-pvtz

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    Navigation

    Ar

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    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

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    + + + + + + + + + +

    Ga

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    Navigation

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    aug-cc-pvtz-ri

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    Navigation

    -

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    Navigation

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    @@ -16342,16 +16342,16 @@

    Navigation

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    -

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    Ni

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    Cu

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    Zn

    + + + + + + + + + + @@ -16470,20 +16470,20 @@

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    @@ -16492,16 +16492,16 @@

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    @@ -16545,20 +16545,20 @@

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    @@ -16577,12 +16577,12 @@

    Navigation

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    @@ -16727,12 +16727,12 @@

    Navigation

    -

    Ga

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    @@ -17070,7 +17145,7 @@

    Navigation

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    @@ -17092,6 +17167,81 @@

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    Ar

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    heavy-aug-cc-pwcvtz-dk

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    Sc

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    @@ -17145,7 +17295,7 @@

    Navigation

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    Navigation

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    + + + + + + @@ -17295,20 +17445,20 @@

    Navigation

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    @@ -17370,26 +17520,26 @@

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    @@ -17402,12 +17552,12 @@

    Navigation

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    @@ -17520,7 +17670,7 @@

    Navigation

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    @@ -17617,22 +17767,22 @@

    Navigation

    Ar

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    @@ -17670,20 +17820,20 @@

    Navigation

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    @@ -17702,12 +17852,12 @@

    Navigation

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    @@ -17745,7 +17895,7 @@

    Navigation

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    Navigation

    Ni

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    + + + + + + @@ -17895,10 +18045,10 @@

    Navigation

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    Navigation

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    + + + + + + @@ -18720,20 +18795,20 @@

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    Navigation

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    Navigation

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    Navigation

    -

    may-cc-pvtz-jkfit

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    Navigation

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    @@ -19544,21 +19613,27 @@

    Navigation

    - -

    may-cc-pv_tpd_z-jkfit

    -

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    Navigation

    -

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    + + + + + + @@ -19620,7 +19695,7 @@

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    @@ -19845,20 +19920,20 @@

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    Navigation

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    @@ -20074,20 +20074,20 @@

    Navigation

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    cc-pvqz-f12

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    @@ -20096,22 +20096,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

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    +

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    @@ -20149,20 +20149,20 @@

    Navigation

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    cc-pvqz-ri

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    @@ -20224,20 +20224,20 @@

    Navigation

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    Navigation

    Ar

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    -

    Ni

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    -

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    + + + + + + + + + + + @@ -20299,20 +20299,20 @@

    Navigation

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    cc-pcvqz-f12

    +

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    Navigation

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    Navigation

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    Cu

    +

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    @@ -20437,6 +20448,9 @@

    Navigation

    + +

    cc-pwcvqz-dk

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    Navigation

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    +

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    +

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    @@ -20524,20 +20524,20 @@

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    cc-pvqz-jkfit

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    C

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    @@ -20545,17 +20545,17 @@

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    Ar

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    +

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    As

    @@ -20599,7 +20599,7 @@

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    cc-pwcvqz-ri

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    He

    @@ -20620,7 +20620,7 @@

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    @@ -20674,7 +20674,7 @@

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    cc-pcvqz

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    @@ -20695,7 +20695,7 @@

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    Ar

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    + @@ -20749,7 +20749,7 @@

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    @@ -20770,23 +20770,6 @@

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    cc-pwcvqz-dk

    -

    5D/7F

    @@ -20843,25 +20823,45 @@

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    +

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    -

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    -

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    -

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    -

    Co

    -

    Ni

    -

    Cu

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    +

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    Se

    +

    Br

    +

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    @@ -20899,20 +20899,20 @@

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    -

    cc-pvqz-dk

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    cc-pcvqz-f12

    5D/7F

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    + + + + + + + + + + + + + + + + @@ -20974,7 +20974,7 @@

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    -

    cc-pcv_qpd_z

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    @@ -20995,7 +20995,7 @@

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    Ar

    -

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    + @@ -21049,7 +21049,7 @@

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    @@ -21070,17 +21070,17 @@

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    -

    Co

    -

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    @@ -21274,7 +21274,7 @@

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    -

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    H

    He

    @@ -21295,17 +21295,17 @@

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    Cl

    Ar

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    +

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    @@ -21349,7 +21349,7 @@

    Navigation

    -

    cc-pwcv_qpd_z-ri

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    5D/7F

    H

    He

    @@ -21370,7 +21370,7 @@

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    Cl

    Ar

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    @@ -21424,10 +21424,10 @@

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    -

    aug-cc-pwcvqz-ri

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    aug-cc-pvqz-jkfit

    5D/7F

    H

    -

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    @@ -21456,6 +21456,81 @@

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    +

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    +

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    +

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    aug-cc-pwcvqz-dk

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    @@ -21499,7 +21574,7 @@

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    -

    aug-cc-pvqz-ri

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    H

    He

    @@ -21574,7 +21649,7 @@

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    -

    aug-cc-pcvqz-dk

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    5D/7F

    H

    He

    @@ -21649,7 +21724,7 @@

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    -

    aug-cc-pvqz-dual

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    5D/7F

    H

    He

    @@ -21671,22 +21746,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

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    +

    Co

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    +

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    @@ -21724,10 +21799,10 @@

    Navigation

    -

    aug-cc-pvqz-jkfit

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    aug-cc-pwcvqz-ri

    5D/7F

    H

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    @@ -21756,12 +21831,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -21799,7 +21874,7 @@

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    -

    aug-cc-pvqz-dk

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    5D/7F

    H

    He

    @@ -21831,19 +21906,11 @@

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    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - +

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    @@ -21864,38 +21931,46 @@

    Navigation

    - - - - - - - - - - -

    aug-cc-pwcvqz-dk

    -

    5D/7F

    - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + +

    aug-cc-pvqz-dk

    +

    5D/7F

    +

    H

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    He

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    Li

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    B

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    C

    +

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    F

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    Na

    +

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    +

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    Ti

    V

    @@ -21906,12 +21981,12 @@

    Navigation

    Ni

    Cu

    Zn

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    @@ -21949,7 +22024,7 @@

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    -

    aug-cc-pcvqz

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    aug-cc-pvqz-dual

    5D/7F

    H

    He

    @@ -22024,7 +22099,7 @@

    Navigation

    -

    aug-cc-pwcvqz

    +

    aug-cc-pcvqz-dk

    5D/7F

    H

    He

    @@ -22046,21 +22121,21 @@

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    Ar

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    -

    Cr

    -

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    -

    Fe

    -

    Co

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    Ni

    -

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    -

    Zn

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    + + + + + + + + + + + @@ -22099,20 +22174,20 @@

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    -

    aug-cc-pvqz

    +

    aug-cc-pv_qpd_z-ri

    5D/7F

    H

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    + +

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    @@ -22121,16 +22196,16 @@

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    Ar

    -

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    -

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    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

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    Ga

    Ge

    As

    @@ -22174,7 +22249,7 @@

    Navigation

    -

    aug-cc-pcv_qpd_z

    +

    aug-cc-pcv_qpd_z

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    H

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    @@ -22249,20 +22324,20 @@

    Navigation

    -

    aug-cc-pv_qpd_z-jkfit

    +

    aug-cc-pv_qpd_z

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    H

    - - - +

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    +

    Be

    B

    C

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    @@ -22271,16 +22346,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

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    +

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    +

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    Co

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    +

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    @@ -22324,7 +22399,7 @@

    Navigation

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    aug-cc-pwcv_qpd_z-ri

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    H

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    Navigation

    -

    aug-cc-pwcv_qpd_z

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    5D/7F

    H

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    @@ -22474,20 +22549,20 @@

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    -

    aug-cc-pv_qpd_z

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    aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

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    -

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    + + +

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    C

    N

    O

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    @@ -22496,16 +22571,16 @@

    Navigation

    Ar

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    -

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    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -22549,7 +22624,7 @@

    Navigation

    -

    aug-cc-pv_qpd_z-ri

    +

    d-aug-cc-pwcvqz

    5D/7F

    H

    He

    @@ -22563,12 +22638,6 @@

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    Ne

    -

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    -

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    -

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    -

    S

    -

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    -

    Ar

    @@ -22581,12 +22650,18 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + @@ -22624,7 +22699,7 @@

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    d-aug-cc-pvqz

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    5D/7F

    H

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    d-aug-cc-pcvqz

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    H

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    @@ -22774,24 +22849,43 @@

    Navigation

    -

    d-aug-cc-pwcvqz

    +

    heavy-aug-cc-pwcvqz

    5D/7F

    H

    He

    - - +

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    Be

    B

    C

    N

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    +

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    +

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    +

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    +

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    +

    V

    +

    Cr

    +

    Mn

    +

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    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Br

    @@ -22829,6 +22923,11 @@

    Navigation

    + +

    heavy-aug-cc-pwcvqz-dk

    +

    5D/7F

    +

    H

    +

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    @@ -22847,40 +22946,16 @@

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    heavy-aug-cc-pcvqz-dk

    -

    5D/7F

    -

    H

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    He

    -

    Li

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    Be

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    B

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    C

    -

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    -

    F

    -

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    -

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    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

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    +

    Co

    +

    Ni

    +

    Cu

    +

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    @@ -22924,7 +22999,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz

    +

    heavy-aug-cc-pvqz-dk

    5D/7F

    H

    He

    @@ -22999,20 +23074,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-jkfit

    +

    heavy-aug-cc-pcvqz-dk

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

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    +

    Mg

    Al

    Si

    P

    @@ -23031,12 +23106,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -23074,20 +23149,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dual

    +

    heavy-aug-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -23149,20 +23224,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz

    +

    heavy-aug-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

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    Si

    P

    @@ -23171,27 +23246,27 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + @@ -23224,20 +23299,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz-ri

    +

    heavy-aug-cc-pcvqz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -23299,20 +23374,20 @@

    Navigation

    -

    heavy-aug-cc-pcvqz

    +

    heavy-aug-cc-pvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -23331,12 +23406,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -23374,26 +23449,26 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz-dk

    +

    heavy-aug-cc-pvqz

    5D/7F

    H

    He

    - - - - - - - - - - - - - - - - +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    Sc

    @@ -23406,12 +23481,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -23449,7 +23524,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dk

    +

    heavy-aug-cc-pvqz-dual

    5D/7F

    H

    He

    @@ -23471,22 +23546,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -23524,7 +23599,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-ri

    +

    heavy-aug-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -23556,12 +23631,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -23599,20 +23674,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z-ri

    +

    heavy-aug-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -23674,7 +23749,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z

    +

    heavy-aug-cc-pv_qpd_z

    5D/7F

    H

    He

    @@ -23706,12 +23781,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -23749,7 +23824,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-ri

    +

    heavy-aug-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -23824,7 +23899,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-jkfit

    +

    heavy-aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

    @@ -23898,47 +23973,47 @@

    Navigation

    - -

    heavy-aug-cc-pcv_qpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

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    -

    Be

    -

    B

    -

    C

    -

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    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - + +

    heavy-aug-cc-pwcv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + +

    Br

    + + + @@ -23974,20 +24049,20 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z

    +

    jun-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -23996,22 +24071,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -24049,7 +24124,7 @@

    Navigation

    -

    jun-cc-pcvqz

    +

    jun-cc-pvqz

    5D/7F

    H

    He

    @@ -24081,12 +24156,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -24124,20 +24199,20 @@

    Navigation

    -

    jun-cc-pwcvqz-ri

    +

    jun-cc-pcvqz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -24199,10 +24274,10 @@

    Navigation

    -

    jun-cc-pvqz-ri

    +

    jun-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -24274,20 +24349,20 @@

    Navigation

    -

    jun-cc-pwcvqz

    +

    jun-cc-pvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -24306,12 +24381,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -24349,7 +24424,7 @@

    Navigation

    -

    jun-cc-pvqz

    +

    jun-cc-pwcvqz

    5D/7F

    H

    He

    @@ -24381,12 +24456,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    + + + +

    Br

    -

    Kr

    + @@ -24424,20 +24499,20 @@

    Navigation

    -

    jun-cc-pvqz-jkfit

    +

    jun-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -24499,7 +24574,7 @@

    Navigation

    -

    jun-cc-pcv_qpd_z

    +

    jun-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -24574,10 +24649,10 @@

    Navigation

    -

    jun-cc-pv_qpd_z-ri

    +

    jun-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -24649,20 +24724,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z-ri

    +

    jun-cc-pwcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -24685,7 +24760,7 @@

    Navigation

    - +

    Br

    @@ -24724,10 +24799,10 @@

    Navigation

    -

    jun-cc-pv_qpd_z-jkfit

    +

    jun-cc-pwcv_qpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -24756,12 +24831,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24799,20 +24874,20 @@

    Navigation

    -

    jun-cc-pv_qpd_z

    +

    jun-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -24874,7 +24949,7 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z

    +

    may-cc-pcvqz

    5D/7F

    H

    He

    @@ -24910,7 +24985,7 @@

    Navigation

    -

    Br

    + @@ -24949,20 +25024,20 @@

    Navigation

    -

    may-cc-pvqz

    +

    may-cc-pvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25024,20 +25099,20 @@

    Navigation

    -

    may-cc-pwcvqz-ri

    +

    may-cc-pvqz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25056,12 +25131,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -25099,7 +25174,7 @@

    Navigation

    -

    may-cc-pcvqz

    +

    may-cc-pwcvqz

    5D/7F

    H

    He

    @@ -25135,7 +25210,7 @@

    Navigation

    - +

    Br

    @@ -25174,7 +25249,7 @@

    Navigation

    -

    may-cc-pvqz-jkfit

    +

    may-cc-pvqz-jkfit

    5D/7F

    H

    @@ -25249,7 +25324,7 @@

    Navigation

    -

    may-cc-pvqz-ri

    +

    may-cc-pwcvqz-ri

    5D/7F

    H

    He

    @@ -25281,12 +25356,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -25324,20 +25399,20 @@

    Navigation

    -

    may-cc-pwcvqz

    +

    may-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25360,14 +25435,6 @@

    Navigation

    -

    Br

    - - - - - - - @@ -25398,21 +25465,29 @@

    Navigation

    - -

    may-cc-pv_qpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + +

    may-cc-pv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25474,7 +25549,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z

    +

    may-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -25549,7 +25624,7 @@

    Navigation

    -

    may-cc-pv_qpd_z

    +

    may-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -25581,12 +25656,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -25624,10 +25699,10 @@

    Navigation

    -

    may-cc-pwcv_qpd_z-ri

    +

    may-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -25656,12 +25731,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -25699,20 +25774,20 @@

    Navigation

    -

    may-cc-pcv_qpd_z

    +

    may-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25731,12 +25806,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -25774,7 +25849,7 @@

    Navigation

    -

    may-cc-pv_qpd_z-ri

    +

    apr-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25849,7 +25924,7 @@

    Navigation

    -

    apr-cc-pcvqz

    +

    apr-cc-pwcvqz

    5D/7F

    H

    He

    @@ -25885,7 +25960,7 @@

    Navigation

    - +

    Br

    @@ -25924,7 +25999,7 @@

    Navigation

    -

    apr-cc-pvqz-ri

    +

    apr-cc-pwcvqz-ri

    5D/7F

    H

    He

    @@ -25956,12 +26031,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -25999,7 +26074,7 @@

    Navigation

    -

    apr-cc-pwcvqz

    +

    apr-cc-pvqz

    5D/7F

    H

    He

    @@ -26031,12 +26106,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -26074,7 +26149,7 @@

    Navigation

    -

    apr-cc-pvqz-jkfit

    +

    apr-cc-pvqz-jkfit

    5D/7F

    H

    @@ -26149,7 +26224,7 @@

    Navigation

    -

    apr-cc-pvqz

    +

    apr-cc-pcvqz

    5D/7F

    H

    He

    @@ -26181,12 +26256,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26224,7 +26299,7 @@

    Navigation

    -

    apr-cc-pwcvqz-ri

    +

    apr-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26299,20 +26374,20 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z-ri

    +

    apr-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26374,20 +26449,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z

    +

    apr-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26449,7 +26524,7 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z

    +

    apr-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -26524,7 +26599,7 @@

    Navigation

    -

    apr-cc-pv_qpd_z-ri

    +

    apr-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26599,20 +26674,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z-jkfit

    +

    apr-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26674,26 +26749,26 @@

    Navigation

    -

    apr-cc-pcv_qpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + + + + + + + @@ -26749,7 +26824,52 @@

    Navigation

    - +

    Dunning 5-zeta

    + + + +

    cc-pv5z-dk

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -26782,6 +26902,39 @@

    Navigation

    + +

    cc-pcv5z-dk-alt

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + @@ -26823,25 +26976,22 @@

    Navigation

    - -

    Dunning 5-zeta

    - -

    cc-pv5z

    +

    cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26849,17 +26999,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -26978,20 +27128,20 @@

    Navigation

    -

    cc-pv5z-jkfit

    +

    cc-pv5z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27010,12 +27160,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27128,12 +27278,12 @@

    Navigation

    -

    cc-pv5z-dk

    +

    cc-pcv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    @@ -27150,23 +27300,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - @@ -27202,54 +27335,6 @@

    Navigation

    - -

    cc-pwcv5z-dk

    -

    5D/7F

    - - - - - - - - - - - - - - - - - - - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - - - - - - - - - - @@ -27267,6 +27352,9 @@

    Navigation

    + +

    cc-pwcv5z-dk

    +

    5D/7F

    @@ -27277,29 +27365,6 @@

    Navigation

    - -

    cc-pcv5z-dk-alt

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - @@ -27310,6 +27375,16 @@

    Navigation

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -27353,7 +27428,7 @@

    Navigation

    -

    cc-pv5z-ri

    +

    cc-pcv5z

    5D/7F

    H

    He

    @@ -27374,7 +27449,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -27428,12 +27503,12 @@

    Navigation

    -

    cc-pcv5z-dk

    +

    cc-pv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    @@ -27449,23 +27524,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27503,7 +27578,7 @@

    Navigation

    -

    cc-pcv5z

    +

    cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -27525,22 +27600,22 @@

    Navigation

    Ar

    Ca

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27578,7 +27653,7 @@

    Navigation

    -

    cc-pv_5pd_z

    +

    cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27599,23 +27674,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + @@ -27653,7 +27728,7 @@

    Navigation

    -

    cc-pwcv_5pd_z-ri

    +

    cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27728,20 +27803,20 @@

    Navigation

    -

    cc-pv_5pd_z-jkfit

    +

    cc-pwcv_5pd_z

    5D/7F

    H

    - - - +

    He

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    @@ -27749,6 +27824,17 @@

    Navigation

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    +

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    @@ -27760,17 +27846,6 @@

    Navigation

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    Kr

    - - - - - @@ -27803,20 +27878,20 @@

    Navigation

    -

    cc-pv_5pd_z-ri

    +

    cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

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    + + +

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    + +

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    @@ -27835,12 +27910,12 @@

    Navigation

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    +

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    @@ -27878,7 +27953,7 @@

    Navigation

    -

    cc-pwcv_5pd_z

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    cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -27900,16 +27975,16 @@

    Navigation

    Ar

    Ca

    -

    Sc

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    Mn

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    Fe

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    Co

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    Cu

    -

    Zn

    + + + + + + + + + + @@ -27953,20 +28028,20 @@

    Navigation

    -

    cc-pcv_5pd_z

    +

    aug-cc-pwcv5z-ri

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    H

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    @@ -27974,7 +28049,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -28028,34 +28103,8 @@

    Navigation

    -

    aug-cc-pcv5z

    +

    aug-cc-pwcv5z-dk

    5D/7F

    -

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    Be

    -

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    -

    C

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    - - - - - - - - @@ -28076,55 +28125,6 @@

    Navigation

    - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    aug-cc-pv5z

    -

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    @@ -28135,12 +28135,6 @@

    Navigation

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    @@ -28177,17 +28171,33 @@

    Navigation

    - -

    aug-cc-pwcv5z-dk

    -

    5D/7F

    + +

    aug-cc-pv5z-ri

    +

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    @@ -28200,16 +28210,6 @@

    Navigation

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    Cu

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    @@ -28328,10 +28328,10 @@

    Navigation

    -

    aug-cc-pwcv5z-ri

    +

    aug-cc-pv5z-jkfit

    5D/7F

    H

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    He

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    @@ -28360,12 +28360,12 @@

    Navigation

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    Br

    +

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    @@ -28553,20 +28553,20 @@

    Navigation

    -

    aug-cc-pv5z-ri

    +

    aug-cc-pv5z

    5D/7F

    H

    He

    - - +

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    @@ -28575,22 +28575,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

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    +

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    +

    Cr

    +

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    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

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    Zn

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    Ge

    +

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    Se

    +

    Br

    +

    Kr

    @@ -28628,20 +28628,20 @@

    Navigation

    -

    aug-cc-pv5z-jkfit

    +

    aug-cc-pcv5z

    5D/7F

    H

    - - - +

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    Be

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    @@ -28660,12 +28660,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

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    Se

    -

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    -

    Kr

    + + + + + + @@ -28703,7 +28703,7 @@

    Navigation

    -

    aug-cc-pcv_5pd_z

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    5D/7F

    H

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    @@ -28725,16 +28725,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    +

    Cu

    +

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    @@ -28778,20 +28778,20 @@

    Navigation

    -

    aug-cc-pv_5pd_z

    +

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    5D/7F

    H

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    + +

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    @@ -28800,22 +28800,6 @@

    Navigation

    Ar

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    @@ -28852,27 +28836,6 @@

    Navigation

    - -

    aug-cc-pv_5pd_z-ri

    -

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    Cl

    -

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    @@ -28889,8 +28852,45 @@

    Navigation

    + +

    aug-cc-pv_5pd_z

    +

    5D/7F

    +

    H

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    He

    +

    Li

    +

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    +

    B

    +

    C

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    Cr

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    Kr

    @@ -29078,7 +29078,7 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z

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    H

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    @@ -29100,16 +29100,16 @@

    Navigation

    Ar

    -

    Sc

    -

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    -

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    -

    Mn

    -

    Fe

    -

    Co

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    -

    Cu

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    Zn

    + + + + + + + + + + @@ -29378,44 +29378,44 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-dk

    +

    heavy-aug-cc-pv5z-jkfit

    5D/7F

    H

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    Co

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    Cu

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    @@ -29453,7 +29453,7 @@

    Navigation

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    heavy-aug-cc-pv5z-ri

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    @@ -29528,20 +29528,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z

    +

    heavy-aug-cc-pv5z-dk

    5D/7F

    H

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    -

    Li

    -

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    C

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    @@ -29603,26 +29603,15 @@

    Navigation

    -

    heavy-aug-cc-pv5z-jkfit

    +

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    @@ -29635,12 +29624,23 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

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    -

    Kr

    + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

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    +

    Zn

    + + + + + + @@ -29678,20 +29678,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z

    +

    heavy-aug-cc-pcv5z-dk

    5D/7F

    H

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    -

    Be

    + +

    B

    C

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    @@ -29700,16 +29700,16 @@

    Navigation

    Ar

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    -

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    -

    Mn

    -

    Fe

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    Co

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    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -29753,20 +29753,20 @@

    Navigation

    -

    heavy-aug-cc-pcv5z-dk

    +

    heavy-aug-cc-pwcv5z

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    H

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    @@ -29775,16 +29775,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    Ni

    +

    Cu

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    @@ -29828,20 +29828,20 @@

    Navigation

    -

    heavy-aug-cc-pcv5z

    +

    heavy-aug-cc-pv5z-ri

    5D/7F

    H

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    -

    Be

    + +

    B

    C

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    Al

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    @@ -29903,20 +29903,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z-dk

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    5D/7F

    H

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    @@ -29978,20 +29978,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-ri

    +

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    @@ -30128,7 +30128,7 @@

    Navigation

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    heavy-aug-cc-pv_5pd_z-ri

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    @@ -30203,7 +30203,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_5pd_z-ri

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    @@ -30278,7 +30278,7 @@

    Navigation

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    heavy-aug-cc-pwcv_5pd_z

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    H

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    @@ -30310,12 +30310,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

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    +

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    @@ -30428,7 +30428,7 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z

    +

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    H

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    @@ -30460,12 +30460,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -30503,7 +30503,7 @@

    Navigation

    -

    jun-cc-pv5z

    +

    jun-cc-pcv5z

    5D/7F

    H

    He

    @@ -30535,12 +30535,12 @@

    Navigation

    -

    Ga

    -

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    -

    As

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    -

    Kr

    + + + + + + @@ -30653,7 +30653,7 @@

    Navigation

    -

    jun-cc-pcv5z

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    jun-cc-pwcv5z

    5D/7F

    H

    He

    @@ -30878,7 +30878,7 @@

    Navigation

    -

    jun-cc-pwcv5z

    +

    jun-cc-pv5z

    5D/7F

    H

    He

    @@ -30910,12 +30910,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

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    +

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    +

    Br

    +

    Kr

    @@ -30953,20 +30953,20 @@

    Navigation

    -

    jun-cc-pwcv_5pd_z

    +

    jun-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Mg

    + +

    Al

    Si

    P

    @@ -31103,20 +31103,20 @@

    Navigation

    -

    jun-cc-pv_5pd_z-jkfit

    +

    jun-cc-pv_5pd_z

    5D/7F

    H

    - - - +

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    +

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    +

    Be

    B

    C

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    +

    Mg

    Al

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    P

    @@ -31178,10 +31178,10 @@

    Navigation

    -

    jun-cc-pwcv_5pd_z-ri

    +

    jun-cc-pv_5pd_z-jkfit

    5D/7F

    H

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    +

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    @@ -31210,12 +31210,12 @@

    Navigation

    - - - - - - +

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    +

    Se

    +

    Br

    +

    Kr

    @@ -31253,7 +31253,7 @@

    Navigation

    -

    jun-cc-pv_5pd_z

    +

    jun-cc-pwcv_5pd_z

    5D/7F

    H

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    @@ -31285,12 +31285,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -31328,7 +31328,7 @@

    Navigation

    -

    jun-cc-pv_5pd_z-ri

    +

    jun-cc-pwcv_5pd_z-ri

    5D/7F

    H

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    @@ -31403,10 +31403,10 @@

    Navigation

    -

    may-cc-pv5z-jkfit

    +

    may-cc-pwcv5z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -31435,12 +31435,12 @@

    Navigation

    -

    Ga

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    -

    As

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    Se

    -

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    -

    Kr

    + + + + + + @@ -31478,20 +31478,20 @@

    Navigation

    -

    may-cc-pwcv5z-ri

    +

    may-cc-pwcv5z

    5D/7F

    H

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    - - +

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    +

    Be

    B

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    O

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    +

    Mg

    Al

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    P

    @@ -31553,20 +31553,20 @@

    Navigation

    -

    may-cc-pv5z

    +

    may-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -31628,20 +31628,20 @@

    Navigation

    -

    may-cc-pcv5z

    +

    may-cc-pv5z-ri

    5D/7F

    H

    He

    -

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    -

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    + +

    B

    C

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    O

    F

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    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -31703,20 +31703,20 @@

    Navigation

    -

    may-cc-pv5z-ri

    +

    may-cc-pv5z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

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    +

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    Al

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    @@ -31735,12 +31735,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

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    +

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    +

    Br

    +

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    @@ -31778,7 +31778,7 @@

    Navigation

    -

    may-cc-pwcv5z

    +

    may-cc-pcv5z

    5D/7F

    H

    He

    @@ -31853,20 +31853,20 @@

    Navigation

    -

    may-cc-pwcv_5pd_z

    +

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    5D/7F

    H

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    -

    Li

    -

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    + +

    B

    C

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    -

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    + +

    Al

    Si

    P

    @@ -31928,20 +31928,20 @@

    Navigation

    -

    may-cc-pcv_5pd_z

    +

    may-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -31953,19 +31953,19 @@

    Navigation

    - - - - - - - - - - - - - + + + + + + + +

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    +

    Ge

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    +

    Se

    +

    Br

    +

    Kr

    @@ -32003,7 +32003,7 @@

    Navigation

    -

    may-cc-pv_5pd_z

    +

    may-cc-pwcv_5pd_z

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    @@ -32035,12 +32035,6 @@

    Navigation

    -

    Ga

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    @@ -32077,21 +32071,27 @@

    Navigation

    - -

    may-cc-pv_5pd_z-jkfit

    -

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    + + + + +

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    @@ -32153,20 +32153,20 @@

    Navigation

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    Navigation

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    5D/7F

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    @@ -32528,20 +32528,20 @@

    Navigation

    -

    apr-cc-pwcv5z

    +

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    5D/7F

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    @@ -32560,12 +32560,12 @@

    Navigation

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    @@ -32603,20 +32603,20 @@

    Navigation

    -

    apr-cc-pv5z-jkfit

    +

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    @@ -32635,12 +32635,12 @@

    Navigation

    -

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    + + + + + + @@ -32678,7 +32678,7 @@

    Navigation

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    @@ -32753,7 +32753,7 @@

    Navigation

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    @@ -32785,12 +32785,12 @@

    Navigation

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    + + + + + + @@ -32828,10 +32828,10 @@

    Navigation

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    @@ -32860,12 +32860,12 @@

    Navigation

    -

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    + + + + + + @@ -32903,20 +32903,20 @@

    Navigation

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    +

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    5D/7F

    H

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    @@ -32935,12 +32935,12 @@

    Navigation

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    @@ -32978,20 +32978,20 @@

    Navigation

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    apr-cc-pv_5pd_z-ri

    +

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    @@ -33053,20 +33053,20 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z

    +

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    5D/7F

    H

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    -

    Be

    + +

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    P

    @@ -33128,20 +33128,20 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z-ri

    +

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    @@ -33160,12 +33160,12 @@

    Navigation

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    @@ -33203,20 +33203,20 @@

    Navigation

    -

    mar-cc-pv5z-ri

    +

    mar-cc-pv5z

    5D/7F

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    @@ -33235,12 +33235,12 @@

    Navigation

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    +

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    @@ -33278,20 +33278,20 @@

    Navigation

    -

    mar-cc-pv5z-jkfit

    +

    mar-cc-pcv5z

    5D/7F

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    +

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    @@ -33310,12 +33310,12 @@

    Navigation

    -

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    As

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    -

    Kr

    + + + + + + @@ -33353,20 +33353,20 @@

    Navigation

    -

    mar-cc-pwcv5z

    +

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    5D/7F

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    + +

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    Si

    P

    @@ -33428,20 +33428,20 @@

    Navigation

    -

    mar-cc-pcv5z

    +

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    5D/7F

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    @@ -33460,12 +33460,12 @@

    Navigation

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    @@ -33503,7 +33503,7 @@

    Navigation

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    mar-cc-pv5z

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    @@ -33535,12 +33535,12 @@

    Navigation

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    + + + + + + @@ -33653,20 +33653,20 @@

    Navigation

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    @@ -33728,10 +33728,10 @@

    Navigation

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    @@ -33760,12 +33760,12 @@

    Navigation

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    @@ -33803,10 +33803,10 @@

    Navigation

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    Navigation

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    + + + + + + @@ -33878,7 +33878,7 @@

    Navigation

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    5D/7F

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    Navigation

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    @@ -33953,20 +33953,20 @@

    Navigation

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    mar-cc-pv_5pd_z

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    Navigation

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    + + + + + + @@ -34182,12 +34182,12 @@

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    @@ -34257,12 +34257,12 @@

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    Navigation

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    5D/7F

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    Navigation

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    mar-cc-pv6z

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    5D/7F

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    @@ -37107,7 +37107,7 @@

    Navigation

    -

    mar-cc-pcv6z

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    5D/7F

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    @@ -37182,7 +37182,7 @@

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    5D/7F

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    5D/7F

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    @@ -37482,7 +37482,7 @@

    Navigation

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    feb-cc-pv6z

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    feb-cc-pcv6z

    5D/7F

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    He

    @@ -37632,7 +37632,7 @@

    Navigation

    -

    feb-cc-pcv6z

    +

    feb-cc-pv6z

    5D/7F

    H

    He

    @@ -38011,101 +38011,17 @@

    Navigation

    -

    lanl2dz

    -

    6D/10F

    +

    sadlej-lpol-fl

    +

    5D/7F

    H

    -

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    -

    Be

    -

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    -

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    -

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    -

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    -

    Tc

    -

    Ru

    -

    Rh

    -

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    -

    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

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    Xe

    -

    Cs

    -

    Ba

    -

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    -

    Hf

    -

    Ta

    -

    W

    -

    Re

    -

    Os

    -

    Ir

    -

    Pt

    -

    Au

    -

    Hg

    -

    Tl

    -

    Pb

    -

    Bi

    - -

    3zapa-nr

    -

    5D/7F

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    He

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    @@ -38160,41 +38076,57 @@

    Navigation

    - -

    5zapa-nr

    -

    5D/7F

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    He

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    Li

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    C

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    -

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    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - + + + + + + + + + + +

    5zapa-nr

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    Ne

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    Na

    +

    Mg

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    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + + + + + + + + @@ -38228,33 +38160,26 @@

    Navigation

    + +

    sadlej-lpol-dl

    +

    5D/7F

    +

    H

    +

    C

    +

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    F

    - -

    psi3-dzp

    -

    6D/10F

    -

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    N

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    P

    -

    S

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    Cl

    @@ -38311,7 +38236,7 @@

    Navigation

    -

    roos-ano-dz

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    dgauss-dzvp-autoabs

    5D/7F

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    He

    @@ -38343,30 +38268,30 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - - - - - - - - - - - - - - - - - - - +

    Ga

    +

    Ge

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    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

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    Cd

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    +

    Sn

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    +

    Te

    +

    I

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    @@ -38386,26 +38311,101 @@

    Navigation

    -

    sadlej-lpol-fl

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    sad-fit

    5D/7F

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    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -40210,7 +40210,7 @@

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    Navigation

     diff --git a/html/autodoc_psifiles.html b/html/autodoc_psifiles.html index f963975571c..0dc3bc9189c 100644 --- a/html/autodoc_psifiles.html +++ b/html/autodoc_psifiles.html @@ -102,7 +102,7 @@

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     diff --git a/html/autodoc_psivariables_bymodule.html b/html/autodoc_psivariables_bymodule.html index 2bb6bc1010b..21da4421c19 100644 --- a/html/autodoc_psivariables_bymodule.html +++ b/html/autodoc_psivariables_bymodule.html @@ -102,7 +102,7 @@

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     diff --git a/html/autodoc_testsuite_adcc.html b/html/autodoc_testsuite_adcc.html index 56dd86cf5ab..d83046ca302 100644 --- a/html/autodoc_testsuite_adcc.html +++ b/html/autodoc_testsuite_adcc.html @@ -102,7 +102,7 @@

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  • PSI4 @@ -134,59 +134,59 @@

    Navigation

    -

    adcc/h2o-adc1

    -

    ADC(1)/cc-pvdz calculation of 10 water singlet excited states

    - -

    adcc/formaldehyde-pe-adc1

    -

    LR-PE-ADC(1)/sto-3g formaldehyde in presence of 6 water molecules cross-reference against PE-CIS from Psi4 itself

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    adcc/h2o-adc2-any

    ADC(2)/cc-pvdz calculation of 6 states of water of any spin kind

    -

    adcc/cn-adc2

    -

    UADC(2)/cc-pvdz calculation of 5 states for the cyanide radical

    - -

    adcc/h2o-cvs-adc2x-triplets

    -

    CVS-ADC(2)-x/cc-pvdz calculation of 7 water triplet excited states tackling the Oxygen 1s edge core exitations

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    adcc/h2o-adc2x

    ADC(2)-x/cc-pvdz calculation of 10 water singlet excited states

    -

    adcc/h2o-cvs-adc2

    +

    adcc/h2o-fc-adc2

    +

    ADC(2)/cc-pvdz calculation of 5 water singlet excited states employing the frozen-core approximation.

    + +

    adcc/h2o-cvs-adc2

    CVS-ADC(2)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    +

    adcc/h2o-adc3

    +

    ADC(3)/cc-pvdz calculation of 10 water singlet excited states

    + +

    adcc/formaldehyde-pe-adc2

    +

    PE-ADC(2)/cc-pvdz formaldehyde in presence of 6 water molecules including ptSS/ptLR corrections for excitation energies Reference data from Q-Chem calculation

    + +

    adcc/h2o-adc1

    +

    ADC(1)/cc-pvdz calculation of 10 water singlet excited states

    +

    adcc/cn-adc1

    UADC(1)/cc-pvdz calculation of 4 states for the cyanide radical

    -

    adcc/h2o-cvs-adc2x

    -

    CVS-ADC(2)-x/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    +

    adcc/formaldehyde-pe-adc1

    +

    LR-PE-ADC(1)/sto-3g formaldehyde in presence of 6 water molecules cross-reference against PE-CIS from Psi4 itself

    -

    adcc/h2o-fv-adc2x

    -

    ADC(2)-x/cc-pvdz calculation of 5 water singlet excited states keeping 5 virtual orbitals frozen for the calculation.

    +

    adcc/methyloxirane-rotation

    +

    ADC(2)/sto-3g calculation of methyloxirane computing rotational strength of 5 states

    -

    adcc/hf-adc2-spin-flip

    -

    spin-flip ADC(2)/6-31G calculation of hydrogen-fluoride near the bond dissociation. We tackle the singlet ground state and its singlet excited states by a triplet UHF reference, flipping the spin during excitation. The first excited states of the ADC(2) calculation now describes the actual ground state.

    +

    adcc/h2o-cvs-adc3

    +

    CVS-ADC(3)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    -

    adcc/h2o-adc2

    -

    ADC(2)/cc-pvdz calculation of 10 water singlet excited states

    +

    adcc/h2o-fv-adc2x

    +

    ADC(2)-x/cc-pvdz calculation of 5 water singlet excited states keeping 5 virtual orbitals frozen for the calculation.

    -

    adcc/h2o-adc3

    -

    ADC(3)/cc-pvdz calculation of 10 water singlet excited states

    +

    adcc/h2o-cvs-adc2x

    +

    CVS-ADC(2)-x/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    adcc/h2o-cvs-adc1

    CVS-ADC(1)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    -

    adcc/methyloxirane-rotation

    -

    ADC(2)/sto-3g calculation of methyloxirane computing rotational strength of 5 states

    +

    adcc/h2o-adc2

    +

    ADC(2)/cc-pvdz calculation of 10 water singlet excited states

    -

    adcc/h2o-cvs-adc3

    -

    CVS-ADC(3)/cc-pvdz calculation of 10 water singlet excited states tackling the Oxygen 1s edge core exitations

    +

    adcc/h2o-cvs-adc2x-triplets

    +

    CVS-ADC(2)-x/cc-pvdz calculation of 7 water triplet excited states tackling the Oxygen 1s edge core exitations

    -

    adcc/h2o-fc-adc2

    -

    ADC(2)/cc-pvdz calculation of 5 water singlet excited states employing the frozen-core approximation.

    +

    adcc/cn-adc2

    +

    UADC(2)/cc-pvdz calculation of 5 states for the cyanide radical

    -

    adcc/formaldehyde-pe-adc2

    -

    PE-ADC(2)/cc-pvdz formaldehyde in presence of 6 water molecules including ptSS/ptLR corrections for excitation energies Reference data from Q-Chem calculation

    +

    adcc/hf-adc2-spin-flip

    +

    spin-flip ADC(2)/6-31G calculation of hydrogen-fluoride near the bond dissociation. We tackle the singlet ground state and its singlet excited states by a triplet UHF reference, flipping the spin during excitation. The first excited states of the ADC(2) calculation now describes the actual ground state.

    @@ -288,7 +288,7 @@

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  • PSI4 @@ -303,7 +303,7 @@

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     diff --git a/html/autodoc_testsuite_brianqc.html b/html/autodoc_testsuite_brianqc.html index 93f19ab2d94..8ddc06ff79d 100644 --- a/html/autodoc_testsuite_brianqc.html +++ b/html/autodoc_testsuite_brianqc.html @@ -102,7 +102,7 @@

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    -

    brianqc/geometry-optimization-hf-rohf

    +

    brianqc/single-point-hf-rohf

    +

    Hydroxyl with sto-3g

    + +

    brianqc/geometry-optimization-hf-rohf

    Geometry optimization for hydroxyl with sto-3g

    -

    brianqc/single-point-dft-uhf

    +

    brianqc/single-point-dft-uhf

    Hydroxyl with sto-3g, b3lyp with sg1 grid

    -

    brianqc/single-point-dft

    -

    Water with sto-3g, b3lyp with sg1 grid

    - -

    brianqc/geometry-optimization-hf-uhf

    -

    Geometry optimization for hydroxyl with sto-3g

    +

    brianqc/linear-dependence

    +

    Water with modified sto-3g to test linearly-dependent basis

    -

    brianqc/single-point-hf-rohf

    -

    Hydroxyl with sto-3g

    +

    brianqc/single-point-hf

    +

    Water with sto-3g

    -

    brianqc/single-point-dft-lrc

    -

    Water with sto-3g, wb97x long-range corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API

    +

    brianqc/frequency-hf

    +

    Water with sto-3g frequencies

    brianqc/high-angular-momentum

    Water with cc-pvqz

    -

    brianqc/linear-dependence

    -

    Water with modified sto-3g to test linearly-dependent basis

    - -

    brianqc/single-point-hf-uhf

    -

    Hydroxyl with sto-3g

    +

    brianqc/geometry-optimization-hf-uhf

    +

    Geometry optimization for hydroxyl with sto-3g

    -

    brianqc/geometry-optimization-hf

    -

    Geometry optimization for ethane with sto-3g

    +

    brianqc/single-point-dft

    +

    Water with sto-3g, b3lyp with sg1 grid

    -

    brianqc/frequency-hf-uhf

    -

    Hydroxyl with sto-3g frequencies

    +

    brianqc/single-point-dft-lrc

    +

    Water with sto-3g, wb97x long-range corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API

    -

    brianqc/single-point-dft-nlc

    +

    brianqc/single-point-dft-nlc

    Water with sto-3g, lc-vv10 with sg1 grid the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API

    -

    brianqc/frequency-hf

    -

    Water with sto-3g frequencies

    -

    brianqc/geometry-optimization-dft-lrc

    Geometry optimization for ethane with sto-3g, wb97x long-range corrected functional with sg1 grid

    -

    brianqc/pentacene

    -

    Pentacene with cc-pvdz, b3lyp with eml(50,110) grid

    +

    brianqc/geometry-optimization-hf

    +

    Geometry optimization for ethane with sto-3g

    -

    brianqc/single-point-hf

    -

    Water with sto-3g

    +

    brianqc/single-point-hf-uhf

    +

    Hydroxyl with sto-3g

    brianqc/geometry-optimization-dft

    Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid

    +

    brianqc/pentacene

    +

    Pentacene with cc-pvdz, b3lyp with eml(50,110) grid

    + +

    brianqc/frequency-hf-uhf

    +

    Hydroxyl with sto-3g frequencies

    +
    • @@ -285,7 +285,7 @@

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  • PSI4 @@ -300,7 +300,7 @@

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     diff --git a/html/autodoc_testsuite_cfour.html b/html/autodoc_testsuite_cfour.html index 6713e1418cb..0c5d37255d9 100644 --- a/html/autodoc_testsuite_cfour.html +++ b/html/autodoc_testsuite_cfour.html @@ -102,7 +102,7 @@

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  • PSI4 @@ -134,182 +134,182 @@

    Navigation

    -

    cfour/psi-rohf-scsmp2

    -

    ROHF MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/psi-a24-grad

    +

    geometry after three optimization cycles on A24 database, cfour matches psi4

    -

    cfour/opt-rhf-ccsd_t_

    -

    optimization CCSD(T)/dzp on water

    +

    cfour/pywrap-db1

    +

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    -

    cfour/sp-uhf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on NH2 with aobasis

    +

    cfour/pywrap-basis

    +

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    -

    cfour/sp-uhf-ccsdt

    -

    single-point CCSDT/qz2p on NH2

    +

    cfour/kw-7

    +

    Translating psi4 options to cfour, part i

    -

    cfour/mp2-1

    -

    All-electron MP2 6-31G** geometry optimization of water

    +

    cfour/sp-uhf-ccsd_t_-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc

    -

    cfour/puream

    -

    Basis set spherical/Cartesian behavior in cfour

    +

    cfour/opt-rhf-ccsd_t_-ecc

    +

    optimization CCSD(T)/dzp on water with ecc, aobasis

    -

    cfour/psi-rhf-scsmp2

    -

    MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-rhf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on water with aobasis

    -

    cfour/sp-rohf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    +

    cfour/sp-rhf-ccsd-ao

    +

    single-point CCSD/qz2p on water with aobasis

    -

    cfour/opt-rhf-mp2

    -

    optimization MP2/cc-pvtz on water

    +

    cfour/kw-4

    +

    Basis set spherical/Cartesian with basis and puream

    -

    cfour/mints5-grad

    -

    geometry after three optimization cycles for a variety of input formats, references from psi4

    +

    cfour/sp-uhf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on NH2 with aobasis

    + +

    cfour/sp-rohf-ccsdt

    +

    single-point CCSDT/qz2p on NH2

    + +

    cfour/puream

    +

    Basis set spherical/Cartesian behavior in cfour

    cfour/sp-rhf-cc3

    single-point CC3/qz2p on water

    +

    cfour/sp-rhf-ccsd

    +

    single point CCSD/qz2p on water

    + +

    cfour/psi-uhf-scsmp2

    +

    UHF MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/psi-uhf-mp3

    UHF MP3 energy components. Checks that converted identically between cfour and psi4

    -

    cfour/sp-rhf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on water with aobasis

    - -

    cfour/sp-rhf-mp2

    -

    single-point MP2/qz2p on water

    +

    cfour/mp2-1

    +

    All-electron MP2 6-31G** geometry optimization of water

    -

    cfour/kw-4

    -

    Basis set spherical/Cartesian with basis and puream

    +

    cfour/sp-rhf-ccsd_t_-fc

    +

    single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core

    -

    cfour/kw-8

    -

    Translating psi4 options to cfour, part ii

    +

    cfour/psi-ghost-grad

    +

    MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.

    -

    cfour/psi-a24-grad

    -

    geometry after three optimization cycles on A24 database, cfour matches psi4

    +

    cfour/mints5

    +

    geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour

    -

    cfour/kw-3

    -

    Basis set spherical/Cartesian with cfour_basis and cfour_spherical

    +

    cfour/opt-rhf-mp2

    +

    optimization MP2/cc-pvtz on water

    -

    cfour/sp-rohf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on NH2 with aobasis

    +

    cfour/sp-rhf-scf

    +

    single-point HF/qz2p on water

    -

    cfour/psi-uhf-scsmp2

    -

    UHF MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/dfmp2-1

    +

    MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    -

    cfour/sp-uhf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    +

    cfour/scf4

    +

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    -

    cfour/sp-rohf-ccsd_t_

    -

    single-point CCSD(T)/qz2p on NH2

    +

    cfour/sp-uhf-ccsdt

    +

    single-point CCSDT/qz2p on NH2

    -

    cfour/sp-rhf-ccsd-ao

    -

    single-point CCSD/qz2p on water with aobasis

    +

    cfour/psi-rohf-scsmp2

    +

    ROHF MP2 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/sp-rhf-scf

    -

    single-point HF/qz2p on water

    +

    cfour/sp-rohf-mp2-sc

    +

    single-point MP2/qz2p on NH2

    -

    cfour/sp-rhf-ccsd_t_-ecc

    +

    cfour/sp-rhf-ccsd_t_-ecc

    single-point CCSD(T)/qz2p on water with ecc module

    -

    cfour/sp-uhf-scf

    +

    cfour/sp-uhf-scf

    single-point HF/qz2p on NH2

    -

    cfour/mints5

    -

    geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour

    +

    cfour/psi-rhf-scsmp2

    +

    MP2 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/kw-5

    -

    Basis set spherical/Cartesian with basis and cfour_spherical

    +

    cfour/opt-rhf-ccsd_t_

    +

    optimization CCSD(T)/dzp on water

    -

    cfour/kw-7

    -

    Translating psi4 options to cfour, part i

    +

    cfour/psi-mp4

    +

    MP4 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/opt-rhf-scf

    -

    optimization HF/svp on water

    +

    cfour/sp-rhf-ccsd_t_

    +

    single-point CCSD(T)/qz2p on water

    -

    cfour/pywrap-cbs1

    -

    Various basis set extrapolation tests only in Cfour instead of Psi4

    +

    cfour/kw-5

    +

    Basis set spherical/Cartesian with basis and cfour_spherical

    -

    cfour/opt-rhf-ccsd_t_-ecc

    -

    optimization CCSD(T)/dzp on water with ecc, aobasis

    +

    cfour/sp-rohf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on NH2 with aobasis

    -

    cfour/kw-6

    +

    cfour/kw-6

    Basis set spherical/Cartesian with cfour_basis and puream

    -

    cfour/sp-rhf-ccsdt

    +

    cfour/sp-rhf-ccsdt

    single-point CCSDT/qz2p on water

    -

    cfour/kw-2

    -

    testing best practices options, part ii

    +

    cfour/sp-uhf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    + +

    cfour/sp-rohf-ccsd_t_

    +

    single-point CCSD(T)/qz2p on NH2

    + +

    cfour/sp-rohf-ccsd

    +

    single-point CCSD/qz2p on NH2

    + +

    cfour/pywrap-cbs1

    +

    Various basis set extrapolation tests only in Cfour instead of Psi4

    cfour/sp-rohf-ccsd-ao

    single-point CCSD/qz2p on NH2 with aobasis

    -

    cfour/sp-rohf-mp2-sc

    -

    single-point MP2/qz2p on NH2

    - -

    cfour/psi-ghost-grad

    -

    MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.

    +

    cfour/sp-rohf-mp4-sc

    +

    single-point MP4/qz2p on NH2

    -

    cfour/dfmp2-1

    -

    MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    +

    cfour/kw-2

    +

    testing best practices options, part ii

    -

    cfour/sp-rhf-ccsd_t_-fc

    -

    single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core

    +

    cfour/sp-rhf-mp2

    +

    single-point MP2/qz2p on water

    -

    cfour/scf4

    -

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    +

    cfour/mints5-grad

    +

    geometry after three optimization cycles for a variety of input formats, references from psi4

    -

    cfour/sp-rohf-scf

    -

    single-point HF/qz2p on NH2

    +

    cfour/sp-rhf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qc2p on water with ecc, aobasis

    -

    cfour/sp-uhf-ccsd

    +

    cfour/sp-uhf-ccsd

    single-point CCSD/qz2p on NH2

    -

    cfour/sp-rohf-mp4-sc

    -

    single-point MP4/qz2p on NH2

    +

    cfour/sp-rohf-ccsd_t_-fc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core

    -

    cfour/pywrap-basis

    -

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    +

    cfour/kw-3

    +

    Basis set spherical/Cartesian with cfour_basis and cfour_spherical

    -

    cfour/pywrap-db1

    -

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    +

    cfour/sp-rohf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    -

    cfour/sp-rhf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qc2p on water with ecc, aobasis

    +

    cfour/kw-8

    +

    Translating psi4 options to cfour, part ii

    + +

    cfour/opt-rhf-scf

    +

    optimization HF/svp on water

    cfour/psi-rhf-mp3

    MP3 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/sp-uhf-ccsd_t_-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc

    - -

    cfour/sp-rohf-ccsd_t_-fc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core

    - -

    cfour/sp-uhf-mp2

    -

    single-point MP2/qz2p on NH2

    - -

    cfour/sp-uhf-ccsd_t_

    -

    single-point CCSD(T)/qz2p

    - -

    cfour/kw-1

    -

    testing best practices options, part i

    +

    cfour/sp-rohf-scf

    +

    single-point HF/qz2p on NH2

    cfour/sp-uhf-cc3

    single-point CC3/qz2p on NH2

    -

    cfour/sp-rhf-ccsd_t_

    -

    single-point CCSD(T)/qz2p on water

    - -

    cfour/sp-rohf-ccsdt

    -

    single-point CCSDT/qz2p on NH2

    - -

    cfour/sp-rhf-ccsd

    -

    single point CCSD/qz2p on water

    +

    cfour/kw-1

    +

    testing best practices options, part i

    -

    cfour/sp-rohf-ccsd

    -

    single-point CCSD/qz2p on NH2

    +

    cfour/sp-uhf-mp2

    +

    single-point MP2/qz2p on NH2

    -

    cfour/psi-mp4

    -

    MP4 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-uhf-ccsd_t_

    +

    single-point CCSD(T)/qz2p

    @@ -411,7 +411,7 @@

    Navigation

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  • PSI4 @@ -426,7 +426,7 @@

    Navigation

     diff --git a/html/autodoc_testsuite_chemps2.html b/html/autodoc_testsuite_chemps2.html index 7a2dee17b79..7a41d1bbfaa 100644 --- a/html/autodoc_testsuite_chemps2.html +++ b/html/autodoc_testsuite_chemps2.html @@ -102,7 +102,7 @@

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  • PSI4 @@ -134,21 +134,21 @@

    Navigation

    -

    chemps2/ci-h2o

    -

    dmrg-ci on water

    - -

    chemps2/caspt2-n2

    +

    chemps2/caspt2-n2

    dmrg-caspt2 on nitrogen

    -

    chemps2/scf-n2

    -

    dmrg-scf on N2

    - -

    chemps2/natural-orbital

    +

    chemps2/scf-n2

    dmrg-scf on N2

    chemps2/caspt2-small

    dmrg-caspt2 on nitrogen

    +

    chemps2/ci-h2o

    +

    dmrg-ci on water

    + +

    chemps2/natural-orbital

    +

    dmrg-scf on N2

    +
    • @@ -249,7 +249,7 @@

    Navigation

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  • PSI4 @@ -264,7 +264,7 @@

    Navigation

     diff --git a/html/autodoc_testsuite_cookbook.html b/html/autodoc_testsuite_cookbook.html index 7f23819d95a..030c0052a12 100644 --- a/html/autodoc_testsuite_cookbook.html +++ b/html/autodoc_testsuite_cookbook.html @@ -102,7 +102,7 @@

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  • PSI4 @@ -134,15 +134,15 @@

    Navigation

    -

    cookbook/manual-fd-hess-energy

    +

    cookbook/manual-fd-hess-grad

    SCF STO-3G finite-difference tests

    -

    cookbook/rohf-orb-rot

    -

    Test if DGAS’s orbital rotation code matches expected values. The first two calculations compute the X (symm A’’) and A (symm A’) states of HO2 in Cs by restricting the occupations of the two states. The second two calculations compute the X and A states of HO2 in C1. Computation of the A state requires a rotation of the HOMO and SOMO by 90 degrees (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.

    - -

    cookbook/manual-fd-hess-grad

    +

    cookbook/manual-fd-hess-energy

    SCF STO-3G finite-difference tests

    +

    cookbook/rohf-orb-rot

    +

    Test if DGAS’s orbital rotation code matches expected values. The first two calculations compute the X (symm A’’) and A (symm A’) states of HO2 in Cs by restricting the occupations of the two states. The second two calculations compute the X and A states of HO2 in C1. Computation of the A state requires a rotation of the HOMO and SOMO by 90 degrees (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.

    +
    • @@ -243,7 +243,7 @@

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  • PSI4 @@ -258,7 +258,7 @@

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     diff --git a/html/autodoc_testsuite_corepsi4.html b/html/autodoc_testsuite_corepsi4.html index f0b7ef037d3..9ea2a70d475 100644 --- a/html/autodoc_testsuite_corepsi4.html +++ b/html/autodoc_testsuite_corepsi4.html @@ -102,7 +102,7 @@

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  • PSI4 @@ -132,1421 +132,1421 @@

    Navigation

    -

    sapt-dft2

    -

    SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

    +

    scf-ecp

    +

    Water-Argon complex with ECP present; check of energies and forces.

    -

    cc33

    -

    CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    sapt4

    +

    SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.

    -

    scf-hess4

    -

    DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

    +

    cc53

    +

    Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).

    -

    fci-h2o

    -

    6-31G H2O Test FCI Energy Point

    +

    ao-casscf-sp

    +

    CASSCF/6-31G** energy point

    -

    cisd-sp

    -

    6-31G** H2O Test CISD Energy Point

    +

    omp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    nbody-hessian

    -

    Computation of VMFC-corrected HF dimer Hessian

    +

    sapt8

    +

    SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF.

    -

    dfmp2-ecp

    -

    Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

    +

    omp3-grad2

    +

    OMP3 cc-pVDZ gradient for the NO radical

    -

    dfccdl1

    -

    DF-CCDL cc-pVDZ energy for the H2O molecule.

    +

    sapt-compare

    +

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    -

    mbis-3

    -

    MBIS calculation on OH radical

    +

    opt1

    +

    SCF STO-3G geometry optimzation, with Z-matrix input

    -

    dft-vv10

    -

    He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.

    +

    dfmp2-freq1

    +

    DF-MP2 frequency by difference of energies for H2O

    -

    extern2

    -

    External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.

    +

    cepa3

    +

    cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

    -

    pywrap-opt-sowreap

    -

    Finite difference optimization, run in sow/reap mode.

    +

    frac-traverse

    +

    Scan fractional occupation of electrons updated values due to new BraggSlater radii

    -

    cc35

    -

    CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    mbis-5

    +

    MBIS calculation on ZnO

    -

    fnocc1

    -

    Test QCISD(T) for H2O/cc-pvdz Energy

    +

    scf-property

    +

    UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

    -

    dft-freq

    -

    Frequencies for H2O B3LYP/6-31G* at optimized geometry

    +

    props2

    +

    DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.

    -

    scf-cholesky-basis

    -

    incremental Cholesky filtered SCF

    +

    omp3-1

    +

    OMP3 cc-pVDZ energy for the H2O molecule

    -

    fnocc2

    -

    Test G2 method for H2O

    +

    opt8

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

    -

    cubeprop-esp

    -

    RHF orbitals and density for water.

    +

    dft-custom-mgga

    +

    updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    -

    olccd-grad1

    -

    OLCCD cc-pVDZ gradient for the H2O molecule.

    +

    castup3

    +

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.

    -

    sapt5

    -

    SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

    +

    dft-grac

    +

    Gradient regularized asymptotic correction (GRAC) test.

    -

    dft3

    -

    DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.

    +

    cisd-h2o-clpse

    +

    6-31G** H2O Test CISD Energy Point with subspace collapse

    -

    omp3-3

    -

    OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

    +

    mints12

    +

    test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

    -

    castup2

    -

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.

    +

    cc41

    +

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

    -

    sapt3

    -

    SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.

    +

    pubchem2

    +

    Superficial test of PubChem interface

    -

    cisd-opt-fd

    -

    H2O CISD/6-31G** Optimize Geometry by Energies

    +

    gibbs

    +

    Test Gibbs free energies at 298 K of N2, H2O, and CH4.

    -

    omp2-grad2

    -

    OMP2 cc-pVDZ gradient for the NO radical

    +

    dfccsdat1

    +

    DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

    -

    cbs-xtpl-func

    -

    optimization with method defined via cbs

    +

    nbo

    +

    Generation of NBO file

    -

    fsapt-d

    -

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    +

    opt1-fd

    +

    SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

    -

    scf1

    -

    RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

    +

    pywrap-db1

    +

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    -

    tu4-h2o-freq

    -

    Optimization followed by frequencies H2O HF/cc-pVDZ

    +

    dfomp3-grad2

    +

    DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

    -

    cisd-h2o+-1

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    nbody-freq

    +

    Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    dfomp2-3

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    pywrap-basis

    +

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    -

    cbs-parser

    -

    mtd/basis syntax examples

    +

    dct4

    +

    DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.

    -

    scf-guess-read3

    -

    Test if the the guess read in the same basis converges.

    +

    dfcasscf-sp

    +

    CASSCF/6-31G** energy point

    -

    fcidump

    -

    test FCIDUMP functionality for rhf/uhf

    +

    cc13d

    +

    Tests analytic CC2 gradients

    -

    cc39

    -

    RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

    +

    cc36

    +

    CC2(RHF)/cc-pVDZ energy of H2O.

    -

    dct4

    -

    DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.

    +

    dfep2-1

    +

    Compute three IP and 2 EA’s for the PH3 molecule

    -

    dfscf-bz2

    -

    Benzene Dimer DF-HF/cc-pVDZ

    +

    options1

    +

    check all variety of options parsing

    -

    cc8a

    -

    ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    +

    mbis-4

    +

    MBIS calculation on NaCl

    -

    psimrcc-pt2

    -

    Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.

    +

    cc42

    +

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

    -

    cbs-xtpl-gradient

    -

    Various gradients for a strained helium dimer and water molecule

    +

    props3

    +

    DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

    -

    opt9

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

    +

    dfccsdt1

    +

    DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

    -

    cbs-xtpl-wrapper

    -

    RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule

    +

    casscf-sa-sp

    +

    Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)

    -

    cepa2

    -

    cc-pvdz H2O Test ACPF Energy/Properties

    +

    scf-guess-read2

    +

    Test if the the guess read in the same basis converges.

    -

    dfcasscf-sp

    -

    CASSCF/6-31G** energy point

    +

    dfccsd1

    +

    DF-CCSD cc-pVDZ energy for the H2O molecule.

    -

    sapt-exch-ind-inf

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    dfmp2-3

    +

    DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

    -

    scf5

    -

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.

    +

    nbody-vmfc-gradient

    +

    Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    scf-upcast-custom-basis

    -

    test scf castup with custom basis sets

    +

    dfomp2-grad1

    +

    DF-OMP2 cc-pVDZ gradients for the H2O molecule.

    -

    cc31

    -

    CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

    +

    scf-dipder

    +

    Test SCF dipole derivatives against old Psi3 reference values

    -

    cc13

    -

    UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    fnocc6

    +

    Test method/basis with disk_df

    -

    fsapt1

    -

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    +

    rasci-h2o

    +

    RASCI/6-31G** H2O Energy Point

    -

    psimrcc-ccsd_t-3

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    dfcasscf-sa-sp

    +

    Example of state-averaged CASSCF for the C2 molecule

    -

    nbo

    -

    Generation of NBO file

    +

    dfomp2p5-1

    +

    DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    cc50

    -

    EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

    +

    fci-coverage

    +

    6-31G H2O Test for coverage

    -

    cisd-h2o+-0

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    dft-custom-gga

    +

    DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

    -

    scf-hess3

    -

    CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

    +

    fsapt-ext-abc-au

    +

    analog of fsapt-ext-abc with molecule and external potentials in Bohr

    -

    cc9

    -

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    dft-omega

    +

    Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

    -

    psimrcc-ccsd_t-2

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    dfccdl1

    +

    DF-CCDL cc-pVDZ energy for the H2O molecule.

    -

    cc-module

    -

    check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

    +

    scf5

    +

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.

    -

    olccd2

    -

    OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

    +

    scf3

    +

    File retention, docc, socc, and bond distances specified explicitly.

    -

    dfmp2-fc

    -

    Kr–Kr nocp energies with all-electron basis set to check frozen core

    +

    fsapt-diff1

    +

    This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    -

    cc55

    -

    EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

    +

    mcscf1

    +

    ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

    -

    pywrap-db3

    -

    Test that Python Molecule class processes geometry like psi4 Molecule class.

    +

    cubeprop-esp

    +

    RHF orbitals and density for water.

    -

    sad-scf-type

    -

    Test SAD SCF guesses on noble gas atom

    +

    dfomp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    cc38

    -

    RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

    +

    fnocc1

    +

    Test QCISD(T) for H2O/cc-pvdz Energy

    -

    dft-grad-lr1

    -

    wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

    +

    pywrap-freq-g-sowreap

    +

    Finite difference of gradients frequency, run in sow/reap mode.

    -

    opt2-fd

    -

    SCF DZ allene geometry optimzation, with Cartesian input

    +

    cc13c

    +

    Tests RHF CCSD(T)gradients

    -

    scf-response1

    -

    Compute the dipole, quadrupole, and traceless quadrupoles for water.

    +

    cc22

    +

    ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

    -

    opt5

    -

    6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

    +

    fnocc5

    +

    Test FNO-DF-CCSD(T) energy

    -

    mp2-1

    -

    All-electron MP2 6-31G** geometry optimization of water

    +

    pywrap-opt-sowreap

    +

    Finite difference optimization, run in sow/reap mode.

    -

    pywrap-db2

    -

    Database calculation, run in sow/reap mode.

    +

    dfomp2-grad3

    +

    Tests OMP2 gradient in the presence of a dipole field

    -

    sapt2

    -

    SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.

    +

    cc23

    +

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

    -

    opt-irc-2

    -

    Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

    +

    nbody-intermediates

    +

    HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

    -

    tdscf-3

    -

    td-wb97x excitation energies of singlet states of h2o, wfn passing

    +

    scf-hess2

    +

    UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

    -

    dft-grad2

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

    +

    sapt-exch-ind-inf

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    mints1

    -

    Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.

    +

    scf-cholesky-basis

    +

    incremental Cholesky filtered SCF

    -

    omp2-2

    -

    OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

    +

    frac-sym

    +

    Fractional occupation with symmetry

    -

    numpy-array-interface

    -

    Numpy interface testing

    +

    cc35

    +

    CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    sapt9

    -

    usapt example with empty beta

    +

    dft-grad-lr1

    +

    wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

    -

    dfccsdt1

    -

    DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

    +

    matrix1

    +

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.

    -

    tdscf-1

    -

    td-uhf test on triplet states of methylene (rpa)

    +

    fnocc4

    +

    Test FNO-DF-CCSD(T) energy

    -

    opt-multi-dimer-c2h

    -

    Multi-fragment opt of C2h methane dimer with user-combined reference points.

    +

    stability2

    +

    ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.

    -

    cc19

    -

    CCSD/cc-pVDZ dipole polarizability at two frequencies

    +

    cc27

    +

    Single point gradient of 1-1B2 state of H2O with EOM-CCSD

    -

    cc8b

    +

    cc8c

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    dft-custom-dhdf

    -

    DSD-PBEP86 S22 Ammonia test

    - -

    dft-reference

    -

    MP2 with a PBE0 reference computation

    +

    casscf-semi

    +

    CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

    -

    basis-ecp

    -

    check mixing ECP and non-ECP orbital/fitting basis sets in a session

    +

    cc31

    +

    CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

    -

    dct8

    -

    DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided.

    +

    nbody-nocp-gradient

    +

    Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    cc23

    -

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

    +

    omp2-grad1

    +

    OMP2 cc-pVDZ gradient for the H2O molecule.

    -

    dft-pbe0-2

    -

    Internal match to psi4, test to match to literature values in litref.in/litref.out

    +

    cc54

    +

    CCSD dipole with user-specified basis set

    -

    cepa3

    -

    cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

    +

    pywrap-freq-e-sowreap

    +

    Finite difference of energies frequency, run in sow/reap mode.

    -

    freq-isotope2

    -

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

    +

    cc2

    +

    6-31G** H2O CCSD optimization by energies, with Z-Matrix input

    -

    mpn-bh

    -

    MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)

    +

    psimrcc-fd-freq1

    +

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    -

    cc28

    -

    CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

    +

    scf-guess-read1

    +

    Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

    -

    lccd-grad1

    -

    LCCD cc-pVDZ gradient for the H2O molecule.

    +

    molden2

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    x2c3

    -

    Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    dct6

    +

    DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

    -

    pubchem1

    -

    Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory.

    +

    pywrap-bfs

    +

    apply linear fragmentation algorithm to a water cluster

    -

    cc54

    -

    CCSD dipole with user-specified basis set

    +

    scf-upcast-custom-basis

    +

    test scf castup with custom basis sets

    -

    sapt-dft-api

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    scf-response1

    +

    Compute the dipole, quadrupole, and traceless quadrupoles for water.

    -

    opt11

    -

    Transition-state optimizations of HOOH to both torsional transition states.

    +

    dfomp3-grad1

    +

    DF-OMP3 cc-pVDZ gradients for the H2O molecule.

    -

    ao-casscf-sp

    -

    CASSCF/6-31G** energy point

    +

    cisd-h2o+-2

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    scf-uhf-grad-nobeta

    -

    UHF gradient for a one-electron system (no beta electrons).

    +

    mints6

    +

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    -

    scf-ecp

    -

    Water-Argon complex with ECP present; check of energies and forces.

    +

    omp3-5

    +

    SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    -

    cc5

    -

    RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion

    +

    cc44

    +

    Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.

    -

    cisd-h2o-clpse

    -

    6-31G** H2O Test CISD Energy Point with subspace collapse

    +

    mints2

    +

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    -

    sapt11

    -

    sapt example with orbital freezing with alkali metal and dMP2

    +

    mints-benchmark

    +

    run some BLAS benchmarks

    -

    fci-h2o-2

    -

    6-31G H2O Test FCI Energy Point

    +

    psimrcc-ccsd_t-1

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    dft-grad1

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

    +

    sapt-dft-lrc

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    dfep2-1

    -

    Compute three IP and 2 EA’s for the PH3 molecule

    +

    pubchem1

    +

    Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory.

    -

    sapt10

    -

    usapt example with empty beta due to frozen core

    +

    psimrcc-ccsd_t-2

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    pubchem2

    -

    Superficial test of PubChem interface

    +

    dct2

    +

    DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    -

    scf7

    -

    Tests SCF gradient in the presence of a dipole field

    +

    mints-helper

    +

    A general test of the MintsHelper function

    -

    opt3

    -

    SCF cc-pVDZ geometry optimzation, with Z-matrix input

    +

    cc9a

    +

    ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    mcscf2

    -

    TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

    +

    cc15

    +

    RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

    -

    mints8

    -

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    +

    cc17

    +

    Single point energies of multiple excited states with EOM-CCSD

    -

    x2c-perturb-h

    -

    Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

    +

    dct3

    +

    DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.

    -

    scf-response3

    -

    UHF Dipole Polarizability Test

    +

    adc2

    +

    ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other

    -

    explicit-am-basis

    -

    Check that basis sets can be input with explicit angular momentum format

    +

    extern1

    +

    External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

    -

    cc6

    -

    Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

    +

    tdscf-1

    +

    td-uhf test on triplet states of methylene (rpa)

    -

    cc1

    -

    RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

    +

    scf6

    +

    Tests RHF/ROHF/UHF SCF gradients

    -

    options1

    -

    check all variety of options parsing

    +

    cc7

    +

    Tests CCENERGY’s CCSD gradient in the presence of a dipole field

    -

    dct5

    -

    DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.

    +

    dfcasscf-fzc-sp

    +

    CASSCF/6-31G** energy point

    -

    dfccsdl1

    -

    DF-CCSDL cc-pVDZ energy for the H2O molecule.

    +

    psimrcc-ccsd_t-3

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    mbis-6

    -

    MBIS calculation on H2O

    +

    omp3-grad1

    +

    OMP3 cc-pVDZ gradient for the H2O molecule.

    -

    mbis-2

    -

    MBIS calculation on OH- (Expanded Arrays)

    +

    fci-dipole

    +

    6-31G H2O Test FCI Energy Point

    -

    freq-isotope1

    -

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

    +

    omp2p5-grad1

    +

    OMP2.5 cc-pVDZ gradient for the H2O molecule.

    -

    frac-ip-fitting

    -

    Omega optimization for LRC functional wB97 on water

    +

    cisd-sp

    +

    6-31G** H2O Test CISD Energy Point

    -

    mints3

    -

    Test individual integral objects for correctness.

    +

    fci-h2o

    +

    6-31G H2O Test FCI Energy Point

    -

    opt10

    -

    6-31G MP2 transition-state optimization with initial, computed Hessian.

    +

    cc18

    +

    RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

    -

    opt4

    -

    SCF cc-pVTZ geometry optimzation, with Z-matrix input

    +

    sapt-dft2

    +

    SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

    -

    cbs-delta-energy

    -

    Extrapolated energies with delta correction

    +

    tu5-sapt

    +

    Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

    -

    omp2p5-2

    -

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    +

    cbs-xtpl-freq

    +

    Various gradients for a strained helium dimer and water molecule

    -

    sapt7

    -

    SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF.

    +

    rasscf-sp

    +

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    -

    pywrap-alias

    -

    Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

    +

    mp2-1

    +

    All-electron MP2 6-31G** geometry optimization of water

    -

    opt1

    -

    SCF STO-3G geometry optimzation, with Z-matrix input

    +

    extern3

    +

    External potential calculation with one Ghost atom and one point charge at the same position.

    -

    cc3

    -

    cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

    +

    cc8b

    +

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    nbody-convergence

    -

    Convergence of many-body gradients of different BSSE schemes

    +

    cbs-xtpl-alpha

    +

    Extrapolated water energies

    -

    cc42

    -

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

    +

    adc1

    +

    ADC(2)/6-31G** on H2O using builtin ADC module

    -

    mbis-4

    -

    MBIS calculation on NaCl

    +

    cc21

    +

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

    -

    scf-level-shift-rohf

    -

    SCF level shift on an ROHF computation

    +

    sad-scf-type

    +

    Test SAD SCF guesses on noble gas atom

    -

    frac

    -

    Carbon/UHF Fractionally-Occupied SCF Test Case

    +

    dft2

    +

    DFT Functional Test

    -

    casscf-sp

    -

    CASSCF/6-31G** energy point

    +

    scf-response3

    +

    UHF Dipole Polarizability Test

    -

    dfmp2-4

    -

    conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

    +

    sapt3

    +

    SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.

    -

    cc17

    +

    cc12

    Single point energies of multiple excited states with EOM-CCSD

    -

    density-screen-1

    -

    RHF Density Matrix based-Integral Screening Test for water

    +

    opt12

    +

    SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

    -

    olccd3

    -

    OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

    +

    tdscf-5

    +

    td-camb3lyp with DiskDF and method/basis specification

    -

    omp2-5

    -

    SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    +

    isapt1

    +

    This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)

    -

    omp3-grad1

    -

    OMP3 cc-pVDZ gradient for the H2O molecule.

    +

    psimrcc-ccsd_t-4

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    -

    cc13a

    -

    UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    mints4

    +

    A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.

    -

    fsapt-ext-abc2

    -

    FSAPT with external charge on dimer

    +

    extern2

    +

    External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.

    -

    dfomp2p5-grad2

    -

    DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

    +

    mints5

    +

    Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

    -

    cc16

    -

    ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

    +

    cc8

    +

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    mp2-grad2

    -

    MP2 cc-pVDZ gradient for the NO radical

    +

    cepa2

    +

    cc-pvdz H2O Test ACPF Energy/Properties

    -

    omp3-2

    -

    OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

    +

    cc55

    +

    EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

    + +

    tu4-h2o-freq

    +

    Optimization followed by frequencies H2O HF/cc-pVDZ

    dfomp2p5-grad1

    DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.

    -

    tu1-h2o-energy

    -

    Sample HF/cc-pVDZ H2O computation

    +

    cbs-xtpl-gradient

    +

    Various gradients for a strained helium dimer and water molecule

    -

    rasci-h2o

    -

    RASCI/6-31G** H2O Energy Point

    +

    fsapt1

    +

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    -

    tdscf-4

    -

    td-wb97x singlet excitation energies of methylene (tda)

    +

    dfccsd-t-grad1

    +

    DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

    -

    dft-b3lyp

    -

    Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

    +

    fd-freq-energy

    +

    SCF STO-3G finite-difference frequencies from energies for H2O

    -

    cbs-xtpl-freq

    -

    Various gradients for a strained helium dimer and water molecule

    +

    dfmp2-grad1

    +

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    -

    extern3

    -

    External potential calculation with one Ghost atom and one point charge at the same position.

    +

    cc34

    +

    RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

    -

    dfmp2-2

    -

    Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.

    +

    omp3-3

    +

    OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

    -

    dfmp2-grad5

    -

    Tests DF-MP2 gradient in the presence of a dipole field

    +

    dft-grad2

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

    -

    dfomp2-grad3

    -

    Tests OMP2 gradient in the presence of a dipole field

    +

    cc4a

    +

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly

    -

    sapt-sf1

    -

    Tests the Psi4 SF-SAPT code

    +

    casscf-sp

    +

    CASSCF/6-31G** energy point

    -

    dft-ghost

    -

    DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

    +

    dfmp2-grad2

    +

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    -

    opt8

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

    +

    dft3

    +

    DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.

    -

    opt2

    -

    SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle.

    +

    scf-coverage

    +

    Lithium test for coverage

    -

    cc12

    -

    Single point energies of multiple excited states with EOM-CCSD

    +

    fd-freq-gradient

    +

    SCF STO-3G finite-differences frequencies from gradients for H2O

    -

    dfomp2p5-1

    -

    DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

    - -

    frac-sym

    -

    Fractional occupation with symmetry

    - -

    cbs-xtpl-dict

    -

    Extrapolated water energies

    - -

    dft-custom-gga

    -

    DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

    - -

    tu2-ch2-energy

    -

    Sample UHF/6-31G** CH2 computation

    - -

    sapt6

    -

    checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof.

    - -

    mints6

    -

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    - -

    mints9

    -

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    - -

    cc4a

    -

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly

    - -

    cc8c

    -

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    +

    dfmp2-ecp

    +

    Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

    -

    cc11

    -

    Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

    +

    dft-pbe0-2

    +

    Internal match to psi4, test to match to literature values in litref.in/litref.out

    -

    scf-level-shift-uhf

    -

    SCF level shift on a UHF computation

    +

    scf11-freq-from-energies

    +

    Test frequencies by finite differences of energies for planar C4NH4 TS

    -

    frac-traverse

    -

    Scan fractional occupation of electrons updated values due to new BraggSlater radii

    +

    cc45

    +

    RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

    -

    dfomp2-2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    dft-grad-lr2

    +

    Tests CAM gradients with and without XC pieces to narrow grid error

    -

    scf-auto-cholesky

    -

    Cholesky filter a complete basis

    +

    basis-ecp

    +

    check mixing ECP and non-ECP orbital/fitting basis sets in a session

    -

    scf-dipder

    -

    Test SCF dipole derivatives against old Psi3 reference values

    +

    sapt-dft-api

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    cc13d

    -

    Tests analytic CC2 gradients

    +

    mints10

    +

    H2 with tiny basis set, to test basis set parser’s handling of integers

    -

    nbody-he-cluster

    -

    MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

    +

    molden1

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    props4

    -

    Electrostatic potential and electric field evaluated on a grid around water.

    +

    cc38

    +

    RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

    -

    mcscf1

    -

    ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

    +

    scf-hess1

    +

    RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

    -

    dfccsdat1

    -

    DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

    +

    scf-level-shift-rohf

    +

    SCF level shift on an ROHF computation

    -

    mints-benchmark

    -

    run some BLAS benchmarks

    +

    scf-occ

    +

    force occupations in scf

    -

    nbody-freq

    -

    Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    fd-freq-energy-large

    +

    SCF DZ finite difference frequencies by energies for C4NH4

    -

    castup1

    -

    Test of SAD/Cast-up (mainly not dying due to file weirdness)

    +

    cc26

    +

    Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

    -

    dfccsd-grad1

    -

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    +

    pywrap-alias

    +

    Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

    -

    cc8

    -

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    cc13b

    +

    Tests RHF CCSD(T)gradients

    -

    dct6

    -

    DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

    +

    dft-grad-meta

    +

    meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

    -

    scf-coverage

    -

    Lithium test for coverage

    +

    decontract

    +

    RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

    -

    dct10

    -

    The multiple guesses for DCT amplitudes for ODC-12.

    +

    cc37

    +

    CC2(UHF)/cc-pVDZ energy of H2O+.

    -

    cc27

    -

    Single point gradient of 1-1B2 state of H2O with EOM-CCSD

    +

    psithon1

    +

    Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

    -

    psimrcc-ccsd_t-4

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    +

    nbody-cp-gradient

    +

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    dlpnomp2-1

    -

    comparison of DF-MP2 and DLPNO-MP2

    +

    numpy-array-interface

    +

    Numpy interface testing

    -

    cubeprop-frontier

    -

    ROHF frontier orbitals of CH2(s) and CH2(t).

    +

    psimrcc-pt2

    +

    Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.

    -

    dft-b2plyp

    -

    Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.

    +

    freq-masses

    +

    check nonphysical masses possible

    -

    ghosts

    -

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.

    +

    frac-ip-fitting

    +

    Omega optimization for LRC functional wB97 on water

    -

    cc7

    -

    Tests CCENERGY’s CCSD gradient in the presence of a dipole field

    +

    psithon2

    +

    Accesses basis sets, databases, plugins, and executables in non-install locations

    -

    pywrap-align

    +

    pywrap-align

    apply linear fragmentation algorithm to a water cluster

    -

    dfmp2-grad3

    -

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    +

    omp2-5

    +

    SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    -

    tdscf-2

    -

    td-uhf test on triplet states of methylene (tda), wfn passing

    +

    dfmp2-1

    +

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    -

    scf-hess1

    -

    RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

    +

    cc25

    +

    Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

    -

    dct-grad2

    -

    RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively.

    +

    sapt11

    +

    sapt example with orbital freezing with alkali metal and dMP2

    + +

    opt2

    +

    SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle.

    sapt-dft1

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    fd-freq-gradient-large

    -

    SCF DZ finite difference frequencies by gradients for C4NH4

    +

    omp2-3

    +

    OMP2 cc-pVDZ energy for the NO radical

    -

    casscf-sa-sp

    -

    Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)

    +

    fci-tdm-2

    +

    BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

    -

    dct7

    -

    DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

    +

    nbody-multi-level

    +

    Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    omp2-3

    -

    OMP2 cc-pVDZ energy for the NO radical

    +

    scf4

    +

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    -

    cbs-xtpl-energy

    -

    Extrapolated water energies

    +

    scf2

    +

    RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

    -

    mp2-h

    -

    check that methods can act on single atom

    +

    opt7

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

    -

    ci-multi

    -

    BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

    +

    soscf-ref

    +

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    -

    sapt-ecp

    -

    sapt0 of charged system in ECP basis set

    +

    lccd-grad1

    +

    LCCD cc-pVDZ gradient for the H2O molecule.

    -

    dft-dens-cut

    -

    LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening!

    +

    mints3

    +

    Test individual integral objects for correctness.

    -

    olccd-freq1

    -

    OLCCD cc-pVDZ freqs for C2H2

    +

    x2c-perturb-h

    +

    Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

    -

    psimrcc-fd-freq1

    -

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    +

    olccd-freq1

    +

    OLCCD cc-pVDZ freqs for C2H2

    -

    nbody-vmfc-gradient

    -

    Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    cc9

    +

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    dft-psivar

    -

    HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii

    +

    omp2p5-2

    +

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    molden1

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    soscf-large

    +

    Second-order SCF convergnece: Benzene

    -

    dft-freq-analytic

    -

    Analytic SVWN frequencies, compared to finite difference values

    +

    cc5a

    +

    RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion

    -

    cc40

    -

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)

    +

    dft1-alt

    +

    DFT Functional Test

    -

    cc4

    -

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.

    +

    opt6

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

    -

    scf3

    -

    File retention, docc, socc, and bond distances specified explicitly.

    +

    dct-grad1

    +

    Various DCT analytic gradients for the O2 molecule with 6-31G basis set

    -

    cc45

    -

    RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

    +

    dfrasscf-sp

    +

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    -

    scf-bz2

    -

    Benzene Dimer Out-of-Core HF/cc-pVDZ

    +

    cbs-xtpl-nbody

    +

    RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz

    -

    fd-gradient

    -

    SCF STO-3G finite-difference tests

    +

    olccd2

    +

    OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

    -

    scf-hess2

    -

    UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

    +

    cc39

    +

    RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

    -

    fci-h2o-fzcv

    -

    6-31G H2O Test FCI Energy Point

    +

    opt3

    +

    SCF cc-pVDZ geometry optimzation, with Z-matrix input

    -

    dft-grad-lr3

    -

    wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

    +

    dct-grad3

    +

    Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

    -

    fsapt-ext-abc-au

    -

    analog of fsapt-ext-abc with molecule and external potentials in Bohr

    +

    dct8

    +

    DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided.

    -

    opt13

    -

    B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

    +

    props4

    +

    Electrostatic potential and electric field evaluated on a grid around water.

    -

    cc29

    -

    CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

    +

    props1

    +

    RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

    -

    dfomp2-grad2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    mp2-grad2

    +

    MP2 cc-pVDZ gradient for the NO radical

    -

    props2

    -

    DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.

    +

    scf1

    +

    RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

    -

    cc34

    -

    RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

    +

    mbis-2

    +

    MBIS calculation on OH- (Expanded Arrays)

    -

    mints12

    -

    test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

    +

    cepa-module

    +

    routing check on lccd, lccsd, cepa(0).

    -

    sapt-compare

    -

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    +

    sapt-ecp

    +

    sapt0 of charged system in ECP basis set

    -

    mints10

    -

    H2 with tiny basis set, to test basis set parser’s handling of integers

    +

    dct-grad4

    +

    Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

    -

    density-screen-2

    -

    RKS Density Matrix based-Integral Screening Test for benzene

    +

    omp3-2

    +

    OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

    -

    mp2p5-grad1

    -

    MP2.5 cc-pVDZ gradient for the H2O molecule.

    +

    scf-bz2

    +

    Benzene Dimer Out-of-Core HF/cc-pVDZ

    -

    mp2p5-grad2

    -

    MP2.5 cc-pVDZ gradient for the NO radical

    +

    opt-multi-frozen-dimer-c2h

    +

    Frozen-fragment opt of C2h methane dimer with user-combined reference points.

    -

    fd-freq-energy

    -

    SCF STO-3G finite-difference frequencies from energies for H2O

    +

    fnocc7

    +

    Test fnocc with linear dependencies

    -

    scf-property

    -

    UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

    +

    mints9

    +

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    -

    fsapt-diff1

    -

    This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    +

    ci-property

    +

    CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

    -

    isapt2

    -

    This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

    +

    sapt-exch-ind30-inf

    +

    SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e)

    -

    nbody-nocp-gradient

    -

    Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    dfmp2-grad3

    +

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    -

    dft-grad-lr2

    -

    Tests CAM gradients with and without XC pieces to narrow grid error

    +

    sad1

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    sapt4

    -

    SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.

    +

    opt-multi-dimer-c1

    +

    Multi-fragment opt of C2h methane dimer with user-combined reference points.

    -

    dct1

    -

    DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    +

    dft-smoke

    +

    DFT Functional Smoke Test

    -

    dfomp2-grad1

    -

    DF-OMP2 cc-pVDZ gradients for the H2O molecule.

    +

    mints1

    +

    Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.

    soscf-dft

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    -

    cc26

    -

    Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

    +

    cc19

    +

    CCSD/cc-pVDZ dipole polarizability at two frequencies

    -

    dft1

    -

    DFT Functional Test all values update for new BraggSlater radii

    +

    fsaptd-terms

    +

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    -

    omp3-1

    -

    OMP3 cc-pVDZ energy for the H2O molecule

    +

    sapt-exch-disp-inf

    +

    SAPT0 with S^inf exch-disp20

    -

    psithon1

    -

    Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

    +

    scf7

    +

    Tests SCF gradient in the presence of a dipole field

    -

    omp2p5-grad2

    -

    OMP2.5 cc-pVDZ gradient for the NO radical

    +

    mints15

    +

    check SP basis Fortran exponent parsing

    -

    dft-grad-disk

    -

    A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

    +

    mbis-1

    +

    MBIS calculation on H2O

    -

    dft-pruning

    -

    Tests all grid pruning options available and screening of small weights. Check against grid size.

    +

    aediis-2

    +

    EDIIS test case from 10.1063/1.1470195

    -

    dft-custom-hybrid

    -

    DFT (hybrids) test of implementations in: hybrid_superfuncs.py

    +

    dft-dldf

    +

    Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    -

    cc15

    -

    RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

    +

    rasci-ne

    +

    Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.

    -

    dct3

    -

    DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.

    +

    pywrap-db3

    +

    Test that Python Molecule class processes geometry like psi4 Molecule class.

    -

    tu3-h2o-opt

    -

    Optimize H2O HF/cc-pVDZ

    +

    fcidump

    +

    test FCIDUMP functionality for rhf/uhf

    -

    fsapt-terms

    -

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    +

    cc6

    +

    Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

    -

    sapt0-d

    -

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    +

    omp2-4

    +

    SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    -

    dct9

    -

    UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis.

    +

    castup1

    +

    Test of SAD/Cast-up (mainly not dying due to file weirdness)

    -

    pywrap-align-chiral

    -

    testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140

    +

    sapt1

    +

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    -

    pywrap-freq-e-sowreap

    -

    Finite difference of energies frequency, run in sow/reap mode.

    +

    omp3-4

    +

    SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    -

    scf11-freq-from-energies

    -

    Test frequencies by finite differences of energies for planar C4NH4 TS

    +

    cc14

    +

    ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    fci-tdm-2

    -

    BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

    +

    scf-level-shift-rks

    +

    SCF level shift on an RKS computation

    -

    dfcasscf-sa-sp

    -

    Example of state-averaged CASSCF for the C2 molecule

    +

    dft-freq-analytic

    +

    Analytic SVWN frequencies, compared to finite difference values

    -

    cc46

    -

    EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

    +

    dft1

    +

    DFT Functional Test all values update for new BraggSlater radii

    -

    dfomp2p5-2

    -

    DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

    +

    pywrap-molecule

    +

    Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

    -

    dfccd-grad1

    +

    cc1

    +

    RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

    + +

    opt4

    +

    SCF cc-pVTZ geometry optimzation, with Z-matrix input

    + +

    dfccsd-grad1

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    -

    mom-h2o-4

    -

    MOM excitation from LUMO HOMO+4

    +

    mp2p5-grad1

    +

    MP2.5 cc-pVDZ gradient for the H2O molecule.

    -

    mbis-5

    -

    MBIS calculation on ZnO

    +

    olccd1

    +

    OLCCD cc-pVDZ energy for the H2O molecule.

    -

    dlpnomp2-2

    -

    comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation

    +

    fsapt-allterms

    +

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database.

    -

    fci-tdm

    -

    He2+ FCI/cc-pVDZ Transition Dipole Moment

    +

    dft-dens-cut

    +

    LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening!

    -

    sapt8

    -

    SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF.

    +

    dfccd-grad1

    +

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    -

    dft-omega

    -

    Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

    +

    rasci-c2-active

    +

    6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC

    -

    mints-helper

    -

    A general test of the MintsHelper function

    +

    x2c2

    +

    Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    opt1-fd

    -

    SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

    +

    dfccd1

    +

    DF-CCD cc-pVDZ energy for the H2O molecule.

    -

    cc14

    -

    ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    fd-freq-gradient-large

    +

    SCF DZ finite difference frequencies by gradients for C4NH4

    -

    mp3-grad2

    -

    MP3 cc-pVDZ gradient for the NO radical

    +

    nbody-convergence

    +

    Convergence of many-body gradients of different BSSE schemes

    -

    dfccsd1

    -

    DF-CCSD cc-pVDZ energy for the H2O molecule.

    +

    opt13

    +

    B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

    -

    dfmp2-grad1

    -

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    +

    olccd-grad1

    +

    OLCCD cc-pVDZ gradient for the H2O molecule.

    -

    mints5

    -

    Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

    +

    opt-irc-1

    +

    Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

    -

    tu5-sapt

    -

    Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

    +

    cbs-xtpl-dict

    +

    Extrapolated water energies

    -

    cc41

    -

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

    +

    dfmp2-grad4

    +

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    -

    nbody-vmfc-hessian

    -

    Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    dfomp3-2

    +

    DF-OMP3 cc-pVDZ energy for the H2O+ cation

    -

    cbs-xtpl-nbody

    -

    RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz

    +

    dft-b2plyp

    +

    Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.

    -

    opt-multi-frozen-dimer-c2h

    -

    Frozen-fragment opt of C2h methane dimer with user-combined reference points.

    +

    dct1

    +

    DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    -

    opt-irc-1

    -

    Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

    +

    dft-jk

    +

    DFT JK on-disk test

    -

    mints4

    -

    A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.

    +

    cc4

    +

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.

    -

    dct2

    -

    DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    +

    sapt6

    +

    checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof.

    -

    pywrap-molecule

    -

    Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

    +

    scf-guess-read3

    +

    Test if the the guess read in the same basis converges.

    -

    pywrap-cbs1

    -

    Various basis set extrapolation tests

    +

    x2c3

    +

    Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    dft-grac

    -

    Gradient regularized asymptotic correction (GRAC) test.

    +

    opt-full-hess-every

    +

    SCF/sto-3g optimization with a hessian every step

    -

    soscf-ref

    -

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    +

    cc32

    +

    CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    mcscf3

    -

    RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

    +

    mp2-grad1

    +

    MP2 cc-pVDZ gradient for the H2O molecule.

    -

    scf-level-shift-cuhf

    -

    SCF level shift on a CUHF computation

    +

    x2c1

    +

    Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    fsapt-ext-abc

    -

    FSAPT with external charge on trimer

    +

    pywrap-align-chiral

    +

    testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140

    -

    cc9a

    -

    ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    cbs-delta-energy

    +

    Extrapolated energies with delta correction

    -

    cc22

    -

    ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

    +

    dlpnomp2-2

    +

    comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation

    -

    dfmp2-freq2

    -

    DF-MP2 frequency by difference of energies for H2O

    +

    tdscf-3

    +

    td-wb97x excitation energies of singlet states of h2o, wfn passing

    -

    omp3-4

    -

    SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    +

    cisd-h2o+-1

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    mp2-def2

    -

    Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

    +

    fci-tdm

    +

    He2+ FCI/cc-pVDZ Transition Dipole Moment

    -

    sad1

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    dft-custom-dhdf

    +

    DSD-PBEP86 S22 Ammonia test

    -

    cc25

    -

    Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

    +

    tu3-h2o-opt

    +

    Optimize H2O HF/cc-pVDZ

    -

    scf-occ

    -

    force occupations in scf

    +

    stability1

    +

    UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry

    -

    dfomp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    tu1-h2o-energy

    +

    Sample HF/cc-pVDZ H2O computation

    -

    mp2-property

    -

    MP2 cc-pvDZ properties for Nitrogen oxide

    +

    dct11

    +

    Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

    -

    rasci-c2-active

    -

    6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC

    +

    fsapt-ext-abc2

    +

    FSAPT with external charge on dimer

    -

    nbody-cp-gradient

    -

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    dfccsdl1

    +

    DF-CCSDL cc-pVDZ energy for the H2O molecule.

    -

    opt-multi-dimer-c1

    -

    Multi-fragment opt of C2h methane dimer with user-combined reference points.

    +

    dfomp2p5-grad2

    +

    DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

    -

    omp2-4

    -

    SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    +

    mcscf2

    +

    TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

    -

    mints2

    -

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    +

    mp2-h

    +

    check that methods can act on single atom

    -

    nbody-intermediates

    -

    HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

    +

    dft-grad-disk

    +

    A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

    -

    pywrap-all

    -

    Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.

    +

    cisd-h2o+-0

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    adc1

    -

    ADC(2)/6-31G** on H2O using builtin ADC module

    +

    sapt9

    +

    usapt example with empty beta

    -

    dfomp3-2

    -

    DF-OMP3 cc-pVDZ energy for the H2O+ cation

    +

    fci-h2o-2

    +

    6-31G H2O Test FCI Energy Point

    -

    scf-freq1

    -

    Analytic vs. finite difference DF-SCF frequency test for water.

    +

    explicit-am-basis

    +

    Check that basis sets can be input with explicit angular momentum format

    -

    adc2

    -

    ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other

    +

    dfomp2p5-2

    +

    DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

    -

    dct11

    -

    Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

    +

    cisd-opt-fd

    +

    H2O CISD/6-31G** Optimize Geometry by Energies

    -

    cbs-xtpl-alpha

    -

    Extrapolated water energies

    +

    fsapt-ext

    +

    Quick test of external potential in F-SAPT (see fsapt1 for a real example)

    -

    pywrap-checkrun-rohf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    cc-module

    +

    check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

    -

    scf2

    -

    RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

    +

    sapt0-d

    +

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    -

    ci-property

    -

    CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

    +

    pywrap-cbs1

    +

    Various basis set extrapolation tests

    -

    stability2

    -

    ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.

    +

    mbis-3

    +

    MBIS calculation on OH radical

    -

    scf-hess5

    +

    opt9

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

    + +

    scf-auto-cholesky

    +

    Cholesky filter a complete basis

    + +

    mp2p5-grad2

    +

    MP2.5 cc-pVDZ gradient for the NO radical

    + +

    scf-hess5

    DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb

    -

    props1

    -

    RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

    +

    nbody-he-cluster

    +

    MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

    -

    dfmp2-3

    -

    DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

    +

    opt11

    +

    Transition-state optimizations of HOOH to both torsional transition states.

    -

    pywrap-checkrun-uhf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    dfomp2-2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    sapt-dft-lrc

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    olccd-grad2

    +

    OLCCD cc-pVDZ gradient for the NO radical

    -

    omp2-grad1

    -

    OMP2 cc-pVDZ gradient for the H2O molecule.

    +

    pywrap-db2

    +

    Database calculation, run in sow/reap mode.

    -

    dfmp2-1

    -

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    +

    mp3-grad1

    +

    MP3 cc-pVDZ gradient for the H2O molecule.

    -

    cc53

    -

    Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).

    +

    pywrap-all

    +

    Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.

    -

    pywrap-freq-g-sowreap

    -

    Finite difference of gradients frequency, run in sow/reap mode.

    +

    omp2-grad2

    +

    OMP2 cc-pVDZ gradient for the NO radical

    -

    dft-dsd

    -

    DSD S22 Ammonia test

    +

    tdscf-2

    +

    td-uhf test on triplet states of methylene (tda), wfn passing

    -

    cc43

    -

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

    +

    cepa1

    +

    cc-pvdz H2O Test CEPA(1) Energy

    -

    dft1-alt

    -

    DFT Functional Test

    +

    fsapt-terms

    +

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    -

    aediis-1

    -

    ADIIS test case, from 10.1063/1.3304922

    +

    cbs-xtpl-wrapper

    +

    RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule

    -

    omp2p5-1

    -

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    +

    omp2-2

    +

    OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

    -

    cisd-h2o+-2

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    pywrap-checkrun-convcrit

    +

    Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.

    -

    dct-grad1

    -

    Various DCT analytic gradients for the O2 molecule with 6-31G basis set

    +

    dfscf-bz2

    +

    Benzene Dimer DF-HF/cc-pVDZ

    -

    rasci-ne

    -

    Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.

    +

    dfmp2-2

    +

    Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.

    -

    fsaptd-terms

    -

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    +

    cc13a

    +

    UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    opt-full-hess-every

    -

    SCF/sto-3g optimization with a hessian every step

    +

    tu6-cp-ne2

    +

    Example potential energy surface scan and CP-correction for Ne2

    -

    cepa1

    -

    cc-pvdz H2O Test CEPA(1) Energy

    +

    dct7

    +

    DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

    -

    scf4

    -

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    +

    cc29

    +

    CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

    -

    lccd-grad2

    -

    LCCD cc-pVDZ gradient for the NO radical

    +

    frac

    +

    Carbon/UHF Fractionally-Occupied SCF Test Case

    -

    cisd-sp-2

    -

    6-31G** H2O Test CISD Energy Point

    +

    mbis-6

    +

    MBIS calculation on H2O

    -

    decontract

    -

    RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

    +

    density-screen-1

    +

    RHF Density Matrix based-Integral Screening Test for water

    -

    dfmp2-grad4

    -

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    +

    aediis-1

    +

    ADIIS test case, from 10.1063/1.3304922

    -

    omp3-grad2

    -

    OMP3 cc-pVDZ gradient for the NO radical

    +

    ci-multi

    +

    BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

    -

    sapt-exch-ind30-inf

    -

    SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e)

    +

    sapt2

    +

    SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.

    -

    dfomp3-1

    -

    DF-OMP3 cc-pVDZ energy for the H2O molecule.

    +

    opt10

    +

    6-31G MP2 transition-state optimization with initial, computed Hessian.

    -

    ao-dfcasscf-sp

    -

    CASSCF/6-31G** energy point

    +

    dfomp2-grad2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    dfccd1

    -

    DF-CCD cc-pVDZ energy for the H2O molecule.

    +

    density-screen-2

    +

    RKS Density Matrix based-Integral Screening Test for benzene

    -

    scf-guess-read2

    -

    Test if the the guess read in the same basis converges.

    +

    sapt10

    +

    usapt example with empty beta due to frozen core

    -

    fd-freq-gradient

    -

    SCF STO-3G finite-differences frequencies from gradients for H2O

    +

    mp2-def2

    +

    Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

    -

    dfccsd-t-grad1

    -

    DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

    +

    cc33

    +

    CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    scf-response2

    -

    Compute the dipole polarizability for water with custom basis set.

    +

    cc28

    +

    CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

    -

    cc49

    -

    EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

    +

    cc8a

    +

    ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    extern1

    -

    External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

    +

    dft-custom-hybrid

    +

    DFT (hybrids) test of implementations in: hybrid_superfuncs.py

    -

    dfmp2-grad2

    -

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    +

    dft-freq

    +

    Frequencies for H2O B3LYP/6-31G* at optimized geometry

    -

    psimrcc-sp1

    -

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    +

    dfmp2-freq2

    +

    DF-MP2 frequency by difference of energies for H2O

    -

    scf-guess

    -

    Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

    +

    cc16

    +

    ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

    -

    cbs-xtpl-opt

    -

    Various extrapolated optimization methods for the H2 molecule

    +

    nbody-vmfc-hessian

    +

    Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    dfep2-2

    -

    Compute three IP and 2 EA’s for the PH3 molecule

    +

    tdscf-4

    +

    td-wb97x singlet excitation energies of methylene (tda)

    -

    soscf-large

    -

    Second-order SCF convergnece: Benzene

    +

    fci-h2o-fzcv

    +

    6-31G H2O Test FCI Energy Point

    -

    psithon2

    -

    Accesses basis sets, databases, plugins, and executables in non-install locations

    +

    opt5

    +

    6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

    -

    olccd-grad2

    -

    OLCCD cc-pVDZ gradient for the NO radical

    +

    dct-grad2

    +

    RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively.

    -

    fsapt-allterms

    -

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database.

    +

    mp3-grad2

    +

    MP3 cc-pVDZ gradient for the NO radical

    -

    dft-custom

    -

    DFT custom functional test

    +

    fd-gradient

    +

    SCF STO-3G finite-difference tests

    -

    rasscf-sp

    -

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    +

    dft-reference

    +

    MP2 with a PBE0 reference computation

    -

    cc24

    -

    Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

    +

    dft-b3lyp

    +

    Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

    -

    omp3-5

    -

    SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    +

    cc30

    +

    CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

    -

    tdscf-5

    -

    td-camb3lyp with DiskDF and method/basis specification

    +

    mcscf3

    +

    RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

    -

    omp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    cdomp2-2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    tdscf-6

    -

    td-camb3lyp with DiskDF and method/basis specification

    +

    tu2-ch2-energy

    +

    Sample UHF/6-31G** CH2 computation

    -

    dft-jk

    -

    DFT JK on-disk test

    +

    dft-dsd

    +

    DSD S22 Ammonia test

    -

    props3

    -

    DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

    +

    scf-hess3

    +

    CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

    -

    molden2

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    cc43

    +

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

    -

    opt-freeze-coords

    -

    SCF/cc-pVDZ optimization example with frozen cartesian

    +

    fnocc3

    +

    Test FNO-QCISD(T) computation

    + +

    zaptn-nh2

    +

    ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

    -

    dct-grad3

    -

    Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

    +

    dct10

    +

    The multiple guesses for DCT amplitudes for ODC-12.

    -

    scf-guess-read1

    -

    Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

    +

    psimrcc-fd-freq2

    +

    Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    -

    dfcasscf-fzc-sp

    -

    CASSCF/6-31G** energy point

    +

    cc52

    +

    CCSD Response for H2O2

    -

    dfmp2-freq1

    -

    DF-MP2 frequency by difference of energies for H2O

    +

    scf-hess4

    +

    DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

    -

    sapt1

    -

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    +

    freq-isotope1

    +

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

    -

    mom

    -

    Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

    +

    cbs-parser

    +

    mtd/basis syntax examples

    -

    nbody-multi-level

    -

    Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    dft-pruning

    +

    Tests all grid pruning options available and screening of small weights. Check against grid size.

    -

    gibbs

    -

    Test Gibbs free energies at 298 K of N2, H2O, and CH4.

    +

    scf-level-shift-uhf

    +

    SCF level shift on a UHF computation

    -

    opt7

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

    +

    cc46

    +

    EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

    -

    pywrap-bfs

    -

    apply linear fragmentation algorithm to a water cluster

    +

    scf-freq1

    +

    Analytic vs. finite difference DF-SCF frequency test for water.

    -

    fnocc6

    -

    Test method/basis with disk_df

    +

    cc3

    +

    cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

    -

    pywrap-basis

    -

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    +

    scf-uhf-grad-nobeta

    +

    UHF gradient for a one-electron system (no beta electrons).

    -

    cc30

    -

    CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

    +

    cc24

    +

    Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

    -

    fnocc5

    -

    Test FNO-DF-CCSD(T) energy

    +

    dft-vv10

    +

    He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.

    -

    mp2-grad1

    -

    MP2 cc-pVDZ gradient for the H2O molecule.

    +

    fnocc2

    +

    Test G2 method for H2O

    -

    fnocc3

    -

    Test FNO-QCISD(T) computation

    +

    pywrap-checkrun-rohf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    scf6

    -

    Tests RHF/ROHF/UHF SCF gradients

    +

    fsapt-d

    +

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    -

    scf-level-shift-rks

    -

    SCF level shift on an RKS computation

    +

    cc50

    +

    EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

    -

    dfomp2-4

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    dlpnomp2-1

    +

    comparison of DF-MP2 and DLPNO-MP2

    -

    fnocc7

    -

    Test fnocc with linear dependencies

    +

    dfomp2-3

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    fci-dipole

    -

    6-31G H2O Test FCI Energy Point

    +

    cc47

    +

    EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

    -

    dft2

    -

    DFT Functional Test

    +

    pywrap-checkrun-uhf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    cc13b

    -

    Tests RHF CCSD(T)gradients

    +

    dct9

    +

    UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis.

    -

    cc32

    -

    CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    cc13

    +

    UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    cc10

    -

    ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

    +

    cbs-xtpl-energy

    +

    Extrapolated water energies

    -

    tu6-cp-ne2

    -

    Example potential energy surface scan and CP-correction for Ne2

    +

    sapt7

    +

    SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF.

    -

    pywrap-checkrun-rhf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    dct5

    +

    DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.

    -

    pywrap-db1

    -

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    +

    mp2-property

    +

    MP2 cc-pvDZ properties for Nitrogen oxide

    -

    fsapt2

    -

    A very quick correctness test of F-SAPT (see fsapt1 for a real example)

    +

    tdscf-6

    +

    td-camb3lyp with DiskDF and method/basis specification

    -

    fci-coverage

    -

    6-31G H2O Test for coverage

    +

    cc10

    +

    ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

    -

    x2c2

    -

    Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    isapt2

    +

    This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

    -

    cdomp2-2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    omp2p5-1

    +

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    dft-smoke

    -

    DFT Functional Smoke Test

    +

    omp2p5-grad2

    +

    OMP2.5 cc-pVDZ gradient for the NO radical

    -

    cdomp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    opt-irc-2

    +

    Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

    mom-h2o-3

    MOM excitation from LUMO HOMO+3

    -

    cepa-module

    -

    routing check on lccd, lccsd, cepa(0).

    +

    sapt-sf1

    +

    Tests the Psi4 SF-SAPT code

    -

    psimrcc-fd-freq2

    -

    Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    +

    castup2

    +

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.

    -

    fnocc4

    -

    Test FNO-DF-CCSD(T) energy

    +

    cc49

    +

    EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

    -

    x2c1

    -

    Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    dft-grad-lr3

    +

    wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

    -

    cc5a

    -

    RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion

    +

    pywrap-checkrun-rhf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    dfomp3-grad1

    -

    DF-OMP3 cc-pVDZ gradients for the H2O molecule.

    +

    ghosts

    +

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.

    -

    opt14

    -

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    +

    cc5

    +

    RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion

    -

    freq-masses

    -

    check nonphysical masses possible

    +

    scf-level-shift-cuhf

    +

    SCF level shift on a CUHF computation

    -

    isapt1

    -

    This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)

    +

    dft-grad1

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

    -

    cubeprop

    -

    RHF orbitals and density for water.

    +

    phi-ao

    +

    Test computing values of basis functions (puream and non-puream) at points

    -

    dft-grad-meta

    -

    meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

    +

    mom

    +

    Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

    -

    cc47

    -

    EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

    +

    freq-isotope2

    +

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

    -

    stability1

    -

    UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry

    +

    cbs-xtpl-opt

    +

    Various extrapolated optimization methods for the H2 molecule

    -

    dct-grad4

    -

    Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

    +

    opt-freeze-coords

    +

    SCF/cc-pVDZ optimization example with frozen cartesian

    -

    cc36

    -

    CC2(RHF)/cc-pVDZ energy of H2O.

    +

    sapt5

    +

    SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

    -

    sapt-exch-disp-inf

    -

    SAPT0 with S^inf exch-disp20

    +

    scf-response2

    +

    Compute the dipole polarizability for water with custom basis set.

    -

    dfomp3-grad2

    -

    DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

    +

    dfomp3-1

    +

    DF-OMP3 cc-pVDZ energy for the H2O molecule.

    -

    cc2

    -

    6-31G** H2O CCSD optimization by energies, with Z-Matrix input

    +

    ao-dfcasscf-sp

    +

    CASSCF/6-31G** energy point

    -

    cc51

    -

    EOM-CC3/cc-pVTZ on H2O

    +

    dft-custom

    +

    DFT custom functional test

    -

    dfrasscf-sp

    -

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    +

    cubeprop

    +

    RHF orbitals and density for water.

    -

    dft-custom-mgga

    -

    updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    +

    olccd3

    +

    OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

    -

    psimrcc-ccsd_t-1

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    mpn-bh

    +

    MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)

    -

    opt6

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

    +

    cc48

    +

    reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

    -

    cc13c

    -

    Tests RHF CCSD(T)gradients

    +

    fsapt-ext-abc

    +

    FSAPT with external charge on trimer

    -

    mints15

    -

    check SP basis Fortran exponent parsing

    +

    dfmp2-fc

    +

    Kr–Kr nocp energies with all-electron basis set to check frozen core

    -

    cc18

    -

    RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

    +

    dfmp2-4

    +

    conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

    -

    casscf-fzc-sp

    -

    CASSCF/6-31G** energy point

    +

    dft-psivar

    +

    HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii

    -

    castup3

    -

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.

    +

    cc40

    +

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)

    -

    olccd1

    -

    OLCCD cc-pVDZ energy for the H2O molecule.

    +

    cc51

    +

    EOM-CC3/cc-pVTZ on H2O

    -

    cc37

    -

    CC2(UHF)/cc-pVDZ energy of H2O+.

    +

    dfomp2-4

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    fd-freq-energy-large

    -

    SCF DZ finite difference frequencies by energies for C4NH4

    +

    dfmp2-grad5

    +

    Tests DF-MP2 gradient in the presence of a dipole field

    -

    cc44

    -

    Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.

    +

    lccd-grad2

    +

    LCCD cc-pVDZ gradient for the NO radical

    -

    mp3-grad1

    -

    MP3 cc-pVDZ gradient for the H2O molecule.

    +

    opt14

    +

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    -

    cc48

    -

    reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

    +

    scf-guess

    +

    Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

    -

    pywrap-checkrun-convcrit

    -

    Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.

    +

    mom-h2o-4

    +

    MOM excitation from LUMO HOMO+4

    -

    casscf-semi

    -

    CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

    +

    opt-multi-dimer-c2h

    +

    Multi-fragment opt of C2h methane dimer with user-combined reference points.

    -

    mbis-1

    -

    MBIS calculation on H2O

    +

    mints8

    +

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    -

    matrix1

    -

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.

    +

    cisd-sp-2

    +

    6-31G** H2O Test CISD Energy Point

    -

    cc21

    -

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

    +

    psimrcc-sp1

    +

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    -

    omp2p5-grad1

    -

    OMP2.5 cc-pVDZ gradient for the H2O molecule.

    +

    nbody-hessian

    +

    Computation of VMFC-corrected HF dimer Hessian

    -

    aediis-2

    -

    EDIIS test case from 10.1063/1.1470195

    +

    cbs-xtpl-func

    +

    optimization with method defined via cbs

    -

    zaptn-nh2

    -

    ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

    +

    cc11

    +

    Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

    -

    fsapt-ext

    -

    Quick test of external potential in F-SAPT (see fsapt1 for a real example)

    +

    casscf-fzc-sp

    +

    CASSCF/6-31G** energy point

    -

    dft-dldf

    -

    Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    +

    dfep2-2

    +

    Compute three IP and 2 EA’s for the PH3 molecule

    -

    opt12

    -

    SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

    +

    fsapt2

    +

    A very quick correctness test of F-SAPT (see fsapt1 for a real example)

    -

    cc52

    -

    CCSD Response for H2O2

    +

    opt2-fd

    +

    SCF DZ allene geometry optimzation, with Cartesian input

    -

    phi-ao

    -

    Test computing values of basis functions (puream and non-puream) at points

    +

    cdomp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    + +

    cubeprop-frontier

    +

    ROHF frontier orbitals of CH2(s) and CH2(t).

    + +

    dft-ghost

    +

    DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

    @@ -1647,7 +1647,7 @@

    Navigation

  •  · 
    • -
  • 1.6a1.dev84
    • +
  • 1.6a1.dev89
  •  · 
  • PSI4 @@ -1662,7 +1662,7 @@

    Navigation

     diff --git a/html/autodoc_testsuite_dftd3.html b/html/autodoc_testsuite_dftd3.html index c73f6b0823a..6b17ad138d5 100644 --- a/html/autodoc_testsuite_dftd3.html +++ b/html/autodoc_testsuite_dftd3.html @@ -102,7 +102,7 @@

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    • -
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    • +
  • 1.6a1.dev89
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  • PSI4 @@ -134,20 +134,20 @@

    Navigation

    -

    dftd3/version

    -

    Exercises the various DFT-D corrections, both through python directly and through c++ all dft values updated to new BraggSlater radii

    - -

    dftd3/energy

    -

    Exercises the various DFT-D corrections, both through python directly and through c++

    +

    dftd3/grad

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii

    -

    dftd3/nbody-cp-gradient

    +

    dftd3/nbody-cp-gradient

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    dftd3/psithon2

    +

    dftd3/psithon2

    Accesses basis sets, databases, plugins, and executables in non-install locations

    -

    dftd3/grad

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii

    +

    dftd3/version

    +

    Exercises the various DFT-D corrections, both through python directly and through c++ all dft values updated to new BraggSlater radii

    + +

    dftd3/energy

    +

    Exercises the various DFT-D corrections, both through python directly and through c++

    @@ -249,7 +249,7 @@

    Navigation

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  • 1.6a1.dev84
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  • PSI4 @@ -264,7 +264,7 @@

    Navigation

     diff --git a/html/autodoc_testsuite_dkh.html b/html/autodoc_testsuite_dkh.html index cad73d128dd..3427c7b2f35 100644 --- a/html/autodoc_testsuite_dkh.html +++ b/html/autodoc_testsuite_dkh.html @@ -102,7 +102,7 @@

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     diff --git a/html/autodoc_testsuite_erd.html b/html/autodoc_testsuite_erd.html index e8315d7ac28..ac686727416 100644 --- a/html/autodoc_testsuite_erd.html +++ b/html/autodoc_testsuite_erd.html @@ -102,7 +102,7 @@

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    Navigation

    -

    erd/mp2-module

    -

    OMP2 cc-pVDZ energy for the H2O molecule and using ERD integrals.

    - -

    erd/scf5

    +

    erd/scf5

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using ERD integrals.

    +

    erd/mp2-module

    +

    OMP2 cc-pVDZ energy for the H2O molecule and using ERD integrals.

    +
    • @@ -240,7 +240,7 @@

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     diff --git a/html/autodoc_testsuite_gcp.html b/html/autodoc_testsuite_gcp.html index 313b8271cb1..f32aca5f3a4 100644 --- a/html/autodoc_testsuite_gcp.html +++ b/html/autodoc_testsuite_gcp.html @@ -102,7 +102,7 @@

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    -

    gcp/pbeh3c

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    validate PBEh-3c against the literature

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    gcp/dft-custom-hybrid

    -

    DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py

    -

    gcp/hf3c-gradients

    HF3C fd and analytical gradient

    gcp/hf3c

    Verify HF-3c method over S22

    +

    gcp/pbeh3c

    +

    validate PBEh-3c against the literature

    + +

    gcp/dft-custom-hybrid

    +

    DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py

    +

    gcp/hf3c-hessian

    HF3C fd and analytical frequency

    @@ -249,7 +249,7 @@

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     diff --git a/html/autodoc_testsuite_gpu_dfcc.html b/html/autodoc_testsuite_gpu_dfcc.html index ed171d655d9..a1ea812a3db 100644 --- a/html/autodoc_testsuite_gpu_dfcc.html +++ b/html/autodoc_testsuite_gpu_dfcc.html @@ -102,7 +102,7 @@

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    gpu_dfcc/gpudfcc2

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    aug-cc-pvdz H2O Test DF-CCSD(T) vs GPU-DF-CCSD(T)

    - -

    gpu_dfcc/gpudfcc1

    +

    gpu_dfcc/gpudfcc1

    aug-cc-pvdz H2O Test DF-CCSD vs GPU-DF-CCSD

    +

    gpu_dfcc/gpudfcc2

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    aug-cc-pvdz H2O Test DF-CCSD(T) vs GPU-DF-CCSD(T)

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    -

    json/schema-1-orient

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    test QC_JSON Schema mol orientation

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    json/schema-1-gradient

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    json/schema-1-gradient

    test QC_JSON Schema for gradient

    -

    json/schema-1-throws

    -

    test QC_JSON Schema noncontiguous mol

    -

    json/schema-1-ghost

    test QC_JSON Schema with ghost atoms

    -

    json/schema-1-response

    -

    test QC_JSON Schema for response properties

    +

    json/schema-1-throws

    +

    test QC_JSON Schema noncontiguous mol

    + +

    json/schema-1-energy

    +

    test QC_JSON Schema for energy

    -

    json/schema-1-properties

    +

    json/schema-1-properties

    test QC_JSON Schema for properties

    -

    json/schema-1-energy

    -

    test QC_JSON Schema for energy

    +

    json/schema-1-response

    +

    test QC_JSON Schema for response properties

    + +

    json/schema-1-orient

    +

    test QC_JSON Schema mol orientation

    @@ -255,7 +255,7 @@

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     diff --git a/html/autodoc_testsuite_libefp.html b/html/autodoc_testsuite_libefp.html index 52c0ad0baa3..9c9c25c6d76 100644 --- a/html/autodoc_testsuite_libefp.html +++ b/html/autodoc_testsuite_libefp.html @@ -102,7 +102,7 @@

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    libefp/efp-grad

    -

    EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques.

    - -

    libefp/qmefp-moldomains

    +

    libefp/qmefp-moldomains

    EFP on mixed QM and EFP systems, testing that right parts of molecule get activated.

    -

    libefp/qchem-efp-sp

    -

    EFP-only single-point, all components for benzene dimer

    +

    libefp/efp-grad

    +

    EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques.

    -

    libefp/qchem-qmefp-puream-sp

    +

    libefp/qchem-qmefp-puream-sp

    EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem, both for a native 6D and native 5D basis.

    -

    libefp/qchem-qmefp-sp

    +

    libefp/qchem-qmefp-sp

    EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem.

    +

    libefp/qchem-efp-sp

    +

    EFP-only single-point, all components for benzene dimer

    +
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     diff --git a/html/autodoc_testsuite_mrcc.html b/html/autodoc_testsuite_mrcc.html index 792988f5e63..c8aa1f9c7e3 100644 --- a/html/autodoc_testsuite_mrcc.html +++ b/html/autodoc_testsuite_mrcc.html @@ -102,7 +102,7 @@

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    mrcc/ccsdt

    CCSDT cc-pVDZ energy for the H2O molecule using MRCC

    -

    mrcc/optfreq

    -

    CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC

    - -

    mrcc/rohf_ccsdt_q_

    +

    mrcc/rohf_ccsdt_q_

    rohf ccsdt(q) using mrcc

    +

    mrcc/optfreq

    +

    CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC

    +
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     diff --git a/html/autodoc_testsuite_pcmsolver.html b/html/autodoc_testsuite_pcmsolver.html index 3f85ddad874..1a52050295c 100644 --- a/html/autodoc_testsuite_pcmsolver.html +++ b/html/autodoc_testsuite_pcmsolver.html @@ -102,7 +102,7 @@

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    -

    pcmsolver/ghost

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    ghost atoms for the pcmsolver addon

    +

    pcmsolver/dipole

    +

    dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii

    -

    pcmsolver/alpha

    -

    PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out

    +

    pcmsolver/dft

    +

    pcm updated totalenergy to new BraggSlater radii values

    pcmsolver/scf

    pcm

    -

    pcmsolver/dipole

    -

    dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii

    +

    pcmsolver/ghost

    +

    ghost atoms for the pcmsolver addon

    pcmsolver/ccsd-pte

    coupled-cluster with PCM

    -

    pcmsolver/uhf-tdscf

    -

    UHF PCM TDSCF

    +

    pcmsolver/opt-fd

    +

    PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input

    -

    pcmsolver/tdscf

    -

    PCM TDSCF Ref. values from lsdaton test case: opa_hf_H2O_noneq_pcmsolver.out

    +

    pcmsolver/alpha

    +

    PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out

    -

    pcmsolver/dft

    -

    pcm updated totalenergy to new BraggSlater radii values

    +

    pcmsolver/tdscf

    +

    PCM TDSCF Ref. values from lsdaton test case: opa_hf_H2O_noneq_pcmsolver.out

    -

    pcmsolver/opt-fd

    -

    PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input

    +

    pcmsolver/uhf-tdscf

    +

    UHF PCM TDSCF

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     diff --git a/html/autodoc_testsuite_psi4numpy.html b/html/autodoc_testsuite_psi4numpy.html index 3f64defe5a2..494e48b0424 100644 --- a/html/autodoc_testsuite_psi4numpy.html +++ b/html/autodoc_testsuite_psi4numpy.html @@ -102,7 +102,7 @@

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    psi4numpy/dfmp2

    -

    A simple Psi 4 input script to compute MP2 from a RHF reference

    - -

    psi4numpy/rhf-hessian

    +

    psi4numpy/rhf-hessian

    RHF Hessian code

    -

    psi4numpy/rhf

    -

    A simple Psi 4 input script to compute a SCF reference using Psi4’s libJK

    -

    psi4numpy/fci

    coded full CI vs. detci

    -

    psi4numpy/cphf

    +

    psi4numpy/rhf

    +

    A simple Psi 4 input script to compute a SCF reference using Psi4’s libJK

    + +

    psi4numpy/cphf

    Tests out the CG solver with CPHF Polarizabilities

    -

    psi4numpy/rhf-gradient

    +

    psi4numpy/rhf-gradient

    rhf gradient code

    +

    psi4numpy/dfmp2

    +

    A simple Psi 4 input script to compute MP2 from a RHF reference

    +
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     diff --git a/html/autodoc_testsuite_python.html b/html/autodoc_testsuite_python.html index 7ccf76c31bc..56456062301 100644 --- a/html/autodoc_testsuite_python.html +++ b/html/autodoc_testsuite_python.html @@ -102,7 +102,7 @@

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    python/3-index-transforms

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    examine JK packing forms

    +

    python/pubchem

    +

    PsiAPI pubchem access

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    python/cc54

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    python/curve

    +

    PsiAPI scanning a potential energy curve

    + +

    python/cc54

    CCSD dipole with user-specified basis set

    -

    python/mints13

    -

    test fragment decomposition + to/from_dict

    +

    python/mints2

    +

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    + +

    python/cc-amps

    +

    API access to CCSD amplitudes

    python/mints9

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

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    python/energy

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    PsiAPI energy example

    +

    python/mints14

    +

    Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.

    python/databases

    PsiAPI energy example

    -

    python/mints2

    -

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

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    python/curve

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    PsiAPI scanning a potential energy curve

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    python/cc-amps

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    API access to CCSD amplitudes

    +

    python/energy

    +

    PsiAPI energy example

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    python/mints14

    -

    Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.

    +

    python/mints13

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    test fragment decomposition + to/from_dict

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    python/pubchem

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    PsiAPI pubchem access

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    python/3-index-transforms

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    examine JK packing forms

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    simint/mp2-module

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    OMP2 cc-pVDZ energy for the H2O molecule and using SIMINT integrals.

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    simint/scf5

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    simint/scf5

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using SIMINT integrals.

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    simint/mp2-module

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    OMP2 cc-pVDZ energy for the H2O molecule and using SIMINT integrals.

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    v2rdm_casscf/v2rdm7

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    STO-3g benzene (6,6) guess orbital rotation test DQG

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    v2rdm_casscf/v2rdm1

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    cc-pvdz N2 (6,6) active space Test DQG

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    v2rdm_casscf/v2rdm4

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    v2rdm_casscf 1,4-phenylenedinitrene/(10,10)/cc-pVDZ

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    v2rdm_casscf/v2rdm2

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    cc-pvdz N2 (6,6) active space Test DQG

    v2rdm_casscf/v2rdm6

    cc-pvdz N2 (6,6) active space Test DQG

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    v2rdm_casscf/v2rdm3

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    H3 / cc-pvdz / D+D3 vs full CI, scf_type = PK

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    v2rdm_casscf/v2rdm4

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    v2rdm_casscf 1,4-phenylenedinitrene/(10,10)/cc-pVDZ

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    v2rdm_casscf/v2rdm5

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    cc-pvdz N2 (6,6) active space Test DQG

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    v2rdm_casscf/v2rdm3

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    H3 / cc-pvdz / D+D3 vs full CI, scf_type = PK

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    v2rdm_casscf/v2rdm2

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    cc-pvdz N2 (6,6) active space Test DQG

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    v2rdm_casscf/v2rdm7

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    STO-3g benzene (6,6) guess orbital rotation test DQG

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    v2rdm_casscf/v2rdm5

    cc-pvdz N2 (6,6) active space Test DQG

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    @@ -3888,11 +3888,11 @@

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    -

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    -

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    -

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    -

    Cl

    -

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    -

    K

    -

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    6-311ppg_d_

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    S

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    @@ -4611,7 +4611,7 @@

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    -

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    -

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    + + + + + + @@ -4686,10 +4686,10 @@

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    @@ -4705,9 +4705,9 @@

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    @@ -4761,10 +4761,85 @@

    Navigation

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    +

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    +

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    + + + + + + + + + + +

    Ga

    +

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    +

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    +

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    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    6-311pg_3df_3pd_

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    +

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    @@ -4836,7 +4911,7 @@

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    S

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    + + @@ -4986,7 +5061,7 @@

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    @@ -5061,10 +5136,10 @@

    Navigation

    -

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    @@ -5081,8 +5156,8 @@

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    @@ -5136,7 +5211,7 @@

    Navigation

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    5D/7F

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    @@ -5156,6 +5231,9 @@

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    S

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    + @@ -5165,74 +5243,71 @@

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    -

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    -

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    - -

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    -

    Ca

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    6-311g_2df_

    +

    5D/7F

    +

    H

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    @@ -5286,10 +5361,10 @@

    Navigation

    -

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    +

    6-311g_2df_p_

    5D/7F

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    @@ -5305,7 +5380,7 @@

    Navigation

    P

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    +

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    Ca

    @@ -5361,7 +5436,7 @@

    Navigation

    -

    6-311gss

    +

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    Navigation

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    Navigation

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

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    - - - - - @@ -5590,7 +5590,7 @@

    Navigation

    -

    def2-qzvppd

    +

    def2-tzvppd-ri

    5D/7F

    H

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    @@ -5665,7 +5665,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpp-ri

    +

    def2-tzvp-ri

    5D/7F

    H

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    @@ -5740,7 +5740,7 @@

    Navigation

    At

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    def2-universal-jkfit

    +

    def2-tzvpd-ri

    5D/7F

    H

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    @@ -5815,7 +5815,7 @@

    Navigation

    At

    Rn

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    def2-tzvpp

    +

    def2-svp

    5D/7F

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    Navigation

    At

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    def2-sv_p_-jkfit

    +

    def2-tzvpp

    5D/7F

    H

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    @@ -5965,7 +5965,7 @@

    Navigation

    At

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    -

    def2-sv_p_-jfit

    +

    def2-msvp

    5D/7F

    H

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    @@ -6040,7 +6040,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvppd

    +

    def2-tzvp

    5D/7F

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    @@ -6115,7 +6115,7 @@

    Navigation

    At

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    -

    def2-tzvpp-ri

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    def2-qzvpd

    5D/7F

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    Navigation

    At

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    5D/7F

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    Navigation

    At

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    def2-sv_p_-ri

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    def2-sv_p_-jfit

    5D/7F

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    Navigation

    At

    Rn

    -

    def2-qzvp

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    5D/7F

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    Navigation

    At

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    -

    def2-svpd

    +

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    5D/7F

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    Navigation

    At

    Rn

    -

    def2-tzvp

    +

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    Navigation

    At

    Rn

    -

    def2-svp

    +

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    5D/7F

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    Navigation

    At

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    def2-qzvp-ri

    -

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    -

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    def2-tzvppd-ri

    +

    def2-tzvppd

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    Navigation

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    H

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    Navigation

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    def2-tzvpd-ri

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    def2-sv_p_-jkfit

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    H

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    Navigation

    At

    Rn

    -

    def2-universal-jfit

    +

    def2-qzvp-ri

    +

    5D/7F

    +

    H

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    He

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    Li

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    Be

    +

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    Al

    +

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    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    K

    +

    Ca

    + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    def2-qzvppd

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    H

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    Navigation

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    def2-tzvp-ri

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    def2-qzvppd-ri

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    H

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    Navigation

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    def2-qzvpp

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    def2-universal-jkfit

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    H

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    Navigation

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    def2-qzvppd-ri

    +

    def2-sv_p_

    5D/7F

    H

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    Navigation

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    Navigation

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    Navigation

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    Li

    @@ -7994,7 +7994,7 @@

    Navigation

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    Navigation

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    @@ -8819,7 +8819,7 @@

    Navigation

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    +

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    @@ -8894,8 +8894,8 @@

    Navigation

    -

    aug-pcseg-3

    -

    5D/7F

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    pcsseg-0

    +

    H

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    Li

    @@ -9044,7 +9044,7 @@

    Navigation

    -

    aug-pcseg-4

    +

    pcsseg-3

    5D/7F

    H

    He

    @@ -9198,20 +9198,20 @@

    Navigation

    -

    cc-pvdz-f12

    +

    cc-pvdz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

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    - - +

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    +

    Mg

    Al

    Si

    P

    @@ -9220,6 +9220,22 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

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    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9256,27 +9272,27 @@

    Navigation

    + +

    cc-pvdz-jkfit

    +

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    - - - - - - - - - - - - -

    cc-pvdz-f12-optri

    -

    5D/7F

    - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -9289,6 +9305,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9325,6 +9347,21 @@

    Navigation

    + +

    cc-pvdz-canonical

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + @@ -9347,45 +9384,8 @@

    Navigation

    - -

    cc-pvdz-dk

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -9423,7 +9423,7 @@

    Navigation

    -

    cc-pvdz-ri

    +

    cc-pwcvdz

    5D/7F

    H

    He

    @@ -9455,12 +9455,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

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    Se

    -

    Br

    -

    Kr

    @@ -9497,21 +9491,27 @@

    Navigation

    - -

    cc-pvdz-jkfit

    -

    5D/7F

    -

    H

    + + + + +

    cc-pcvdz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -9519,6 +9519,12 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + @@ -9530,12 +9536,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -9573,7 +9573,7 @@

    Navigation

    -

    cc-pwcvdz

    +

    cc-pvdz

    5D/7F

    H

    He

    @@ -9594,23 +9594,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9648,7 +9648,7 @@

    Navigation

    -

    cc-pvdz

    +

    cc-pvdz-ri

    5D/7F

    H

    He

    @@ -9669,17 +9669,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -9723,7 +9723,7 @@

    Navigation

    -

    cc-pwcvdz-ri

    +

    cc-pcvdz-dk

    5D/7F

    H

    He

    @@ -9798,12 +9798,12 @@

    Navigation

    -

    cc-pvdz-canonical

    +

    cc-pvdz-f12

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    @@ -9812,12 +9812,12 @@

    Navigation

    Ne

    - - - - - - +

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    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -9873,20 +9873,20 @@

    Navigation

    -

    cc-pcvdz

    +

    cc-pcvdz-f12

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -9894,7 +9894,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -9948,7 +9948,7 @@

    Navigation

    -

    cc-pcvdz-dk

    +

    cc-pwcvdz-ri

    5D/7F

    H

    He

    @@ -10023,26 +10023,26 @@

    Navigation

    -

    cc-pcvdz-f12

    +

    cc-pvdz-f12-optri

    5D/7F

    -

    H

    -

    He

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    -

    C

    -

    N

    -

    O

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    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + @@ -10173,20 +10173,20 @@

    Navigation

    -

    cc-pv_dpd_z-jkfit

    +

    cc-pv_dpd_z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -10248,7 +10248,7 @@

    Navigation

    -

    cc-pwcv_dpd_z-ri

    +

    cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -10323,20 +10323,20 @@

    Navigation

    -

    cc-pv_dpd_z

    +

    cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

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    -

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    -

    Be

    + + +

    B

    C

    N

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    + +

    Al

    Si

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    @@ -10344,17 +10344,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

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    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -10398,7 +10398,7 @@

    Navigation

    -

    cc-pv_dpd_z-ri

    +

    cc-pwcv_dpd_z-ri

    5D/7F

    H

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    @@ -10430,12 +10430,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10473,7 +10473,7 @@

    Navigation

    -

    cc-pwcv_dpd_z

    +

    cc-pv_dpd_z

    5D/7F

    H

    He

    @@ -10494,6 +10494,27 @@

    Navigation

    Cl

    Ar

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -10526,6 +10547,31 @@

    Navigation

    + +

    aug-cc-pcvdz-dk

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + @@ -10547,52 +10593,6 @@

    Navigation

    - -

    aug-cc-pvdz-jkfit

    -

    5D/7F

    -

    H

    - - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

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    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - -

    Ga

    -

    Ge

    -

    As

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    Se

    -

    Br

    -

    Kr

    - - - - - - - @@ -10623,20 +10623,20 @@

    Navigation

    -

    aug-cc-pvdz-dual

    +

    aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -10698,20 +10698,20 @@

    Navigation

    -

    aug-cc-pvdzp-ri

    +

    aug-cc-pvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

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    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -10720,16 +10720,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -10773,7 +10773,7 @@

    Navigation

    -

    aug-cc-pcvdz-dk

    +

    aug-cc-pvdz-dk

    5D/7F

    H

    He

    @@ -10795,22 +10795,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10848,10 +10848,10 @@

    Navigation

    -

    aug-cc-pvdz-ri

    +

    aug-cc-pvdzp-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -10923,7 +10923,7 @@

    Navigation

    -

    aug-cc-pvdz-dk

    +

    aug-cc-pvdzp

    5D/7F

    H

    He

    @@ -10945,16 +10945,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -10998,20 +10998,20 @@

    Navigation

    -

    aug-cc-pvdz

    +

    aug-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11020,16 +11020,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -11073,20 +11073,20 @@

    Navigation

    -

    aug-cc-pcvdz

    +

    aug-cc-pvdzp-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11105,12 +11105,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11148,20 +11148,20 @@

    Navigation

    -

    aug-cc-pvdzp-jkfit

    +

    aug-cc-pvdz-dual

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -11180,12 +11180,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -11223,7 +11223,7 @@

    Navigation

    -

    aug-cc-pwcvdz

    +

    aug-cc-pcvdz

    5D/7F

    H

    He

    @@ -11298,7 +11298,7 @@

    Navigation

    -

    aug-cc-pvdzp

    +

    aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -11330,12 +11330,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -11373,7 +11373,7 @@

    Navigation

    -

    aug-cc-pwcvdz-ri

    +

    aug-cc-pvdz-ri

    5D/7F

    H

    He

    @@ -11405,12 +11405,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11448,20 +11448,20 @@

    Navigation

    -

    aug-cc-pcv_dpd_z

    +

    aug-cc-pv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11477,15 +11477,15 @@

    Navigation

    - - - - - - - - - + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

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    @@ -11523,10 +11523,10 @@

    Navigation

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    @@ -11598,20 +11598,20 @@

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    @@ -11620,22 +11620,6 @@

    Navigation

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    @@ -11672,21 +11656,37 @@

    Navigation

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    aug-cc-pv_dpd_z-jkfit

    -

    5D/7F

    -

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    + + + + + + + + + + + + + + +

    aug-cc-pwcv_dpd_z

    +

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    H

    +

    He

    +

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    +

    Be

    B

    C

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    +

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    @@ -11705,12 +11705,12 @@

    Navigation

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    -

    Kr

    + + + + + + @@ -11748,7 +11748,7 @@

    Navigation

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    @@ -11823,20 +11823,20 @@

    Navigation

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    aug-cc-pwcv_dpd_z-ri

    +

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    @@ -11845,22 +11845,22 @@

    Navigation

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    - - - - - - - - - - - - - - - - +

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    +

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    +

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    @@ -11898,7 +11898,7 @@

    Navigation

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    @@ -11973,7 +11973,7 @@

    Navigation

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    Navigation

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    @@ -12273,7 +12273,7 @@

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    heavy-aug-cc-pvdz-dk

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    @@ -12348,20 +12348,20 @@

    Navigation

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    heavy-aug-cc-pvdz-jkfit

    +

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    @@ -12380,12 +12380,12 @@

    Navigation

    -

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    Kr

    + + + + + + @@ -12423,20 +12423,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz-ri

    +

    heavy-aug-cc-pvdz-dk

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    @@ -12445,16 +12445,16 @@

    Navigation

    Ar

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    +

    Zn

    Ga

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    @@ -12498,20 +12498,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz

    +

    heavy-aug-cc-pvdz-jkfit

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    H

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    B

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    @@ -12520,16 +12520,16 @@

    Navigation

    Ar

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    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

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    Cu

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    Zn

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    Ga

    Ge

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    @@ -12573,20 +12573,20 @@

    Navigation

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    heavy-aug-cc-pwcvdz

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    @@ -12648,7 +12648,7 @@

    Navigation

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    heavy-aug-cc-pwcvdz-ri

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    @@ -12680,12 +12680,12 @@

    Navigation

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    Kr

    @@ -12873,7 +12873,7 @@

    Navigation

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    heavy-aug-cc-pv_dpd_z

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    Navigation

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    Cu

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    Zn

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    + + + + + + + + + + + + + + + + @@ -12948,20 +12948,20 @@

    Navigation

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    heavy-aug-cc-pv_dpd_z-ri

    +

    heavy-aug-cc-pwcv_dpd_z

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    @@ -12980,12 +12980,12 @@

    Navigation

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    + + + + + + @@ -13023,7 +13023,7 @@

    Navigation

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    heavy-aug-cc-pcv_dpd_z

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    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

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    @@ -13098,20 +13098,20 @@

    Navigation

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    Navigation

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    @@ -13173,7 +13173,7 @@

    Navigation

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    jun-cc-pwcvdz

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    Navigation

    -

    jun-cc-pvdz-ri

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    jun-cc-pvdz

    5D/7F

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    @@ -13323,20 +13323,20 @@

    Navigation

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    jun-cc-pvdz-jkfit

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    Navigation

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    + + + + + + @@ -13473,20 +13473,20 @@

    Navigation

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    jun-cc-pvdz

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    @@ -13548,20 +13548,20 @@

    Navigation

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    jun-cc-pcvdz

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    @@ -13580,12 +13580,12 @@

    Navigation

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    @@ -13623,7 +13623,7 @@

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    Navigation

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    Navigation

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    @@ -13773,20 +13773,20 @@

    Navigation

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    jun-cc-pv_dpd_z

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    + + + + + + + + + + + + + + + + @@ -14227,8 +14227,26 @@

    Navigation

    -

    cc-pwcvtz-dk

    +

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    5D/7F

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    H

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    Navigation

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    - - - - - - - - @@ -14302,8 +14302,8 @@

    Navigation

    -

    cc-pwcvtz

    -

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    cc-pvtz-minao

    +

    H

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    @@ -14322,8 +14322,8 @@

    Navigation

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    Navigation

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    @@ -14377,7 +14377,7 @@

    Navigation

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    cc-pcvtz-dk

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    Navigation

    Cl

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    - +

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    @@ -14452,10 +14452,10 @@

    Navigation

    -

    cc-pvtz-f12

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    cc-pvtz-jkfit

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    @@ -14484,12 +14484,12 @@

    Navigation

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    @@ -14527,20 +14527,20 @@

    Navigation

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    cc-pcvtz-f12

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    Navigation

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    @@ -14602,7 +14602,7 @@

    Navigation

    -

    cc-pcvtz

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    cc-pvtz-dual

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    Navigation

    Cl

    Ar

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    Navigation

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    Navigation

    Cl

    Ar

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    Ti

    V

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    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

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    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -14752,7 +14752,7 @@

    Navigation

    -

    cc-pvtz-dual

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    @@ -14773,23 +14773,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

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    +

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    Cr

    +

    Mn

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    Fe

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    Co

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    Se

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    @@ -14827,7 +14827,7 @@

    Navigation

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    cc-pwcvtz-ri

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    cc-pcvtz-dk

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    He

    @@ -14902,20 +14902,20 @@

    Navigation

    -

    cc-pvtz-jkfit

    +

    cc-pvtz-dk

    5D/7F

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    - - - +

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    Navigation

    Ar

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    Navigation

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    Se

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    Br

    -

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    Navigation

    + +

    cc-pwcvtz-dk

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    Navigation

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    -

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    Si

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    -

    Cl

    -

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    Cr

    +

    Mn

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    Fe

    +

    Co

    +

    Ni

    +

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    +

    Zn

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    Se

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    Br

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    @@ -15052,44 +15052,44 @@

    Navigation

    -

    cc-pvtz-minao

    - +

    cc-pvtz-f12

    +

    5D/7F

    H

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    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    S

    Cl

    Ar

    -

    K

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

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    Mn

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    Cu

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    Zn

    -

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    -

    Ge

    -

    As

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    Se

    -

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    -

    Kr

    + + + + + + + + + + + + + + + + + + @@ -15127,7 +15127,7 @@

    Navigation

    -

    cc-pwcv_tpd_z

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    cc-pwcv_tpd_z-ri

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    Navigation

    Ar

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    -

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    -

    Mn

    -

    Fe

    -

    Co

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    Ni

    -

    Cu

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    Zn

    + + + + + + + + + + @@ -15277,7 +15277,7 @@

    Navigation

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    +

    cc-pv_tpd_z-ri

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    Navigation

    - - - - - - +

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    @@ -15352,7 +15352,7 @@

    Navigation

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    -

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    @@ -15427,7 +15427,7 @@

    Navigation

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    @@ -15448,6 +15448,12 @@

    Navigation

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    +

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    + + + + + @@ -15459,12 +15465,6 @@

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    @@ -15577,20 +15577,20 @@

    Navigation

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    aug-cc-pwcvtz-ri

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    @@ -15652,8 +15652,26 @@

    Navigation

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    @@ -15674,16 +15692,6 @@

    Navigation

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    Cu

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    @@ -15718,6 +15726,9 @@

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    @@ -15726,27 +15737,6 @@

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    @@ -15759,6 +15749,16 @@

    Navigation

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    @@ -15877,20 +15877,20 @@

    Navigation

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    @@ -15899,16 +15899,6 @@

    Navigation

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    @@ -15919,6 +15909,16 @@

    Navigation

    +

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    + + + + @@ -15952,7 +15952,7 @@

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    @@ -16027,20 +16027,20 @@

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    @@ -16049,16 +16049,16 @@

    Navigation

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    @@ -16102,7 +16102,7 @@

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    @@ -16124,16 +16124,16 @@

    Navigation

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    - - - - - - - - - - +

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    @@ -16177,20 +16177,20 @@

    Navigation

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    Navigation

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    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

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    Zn

    + + + + + + + + + +

    Ga

    Ge

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    @@ -16252,7 +16252,7 @@

    Navigation

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    aug-cc-pvtz-ri

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    Navigation

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    Kr

    + + + + + + @@ -16327,20 +16327,20 @@

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    aug-cc-pwcv_tpd_z

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    @@ -16349,16 +16349,16 @@

    Navigation

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    Cu

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    + + + + + + + + + + @@ -16477,20 +16477,20 @@

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    @@ -16499,16 +16499,16 @@

    Navigation

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    Ni

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    Cu

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    @@ -16552,20 +16552,20 @@

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    @@ -16584,12 +16584,12 @@

    Navigation

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    @@ -16702,20 +16702,20 @@

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    @@ -16734,12 +16734,12 @@

    Navigation

    -

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    Navigation

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    @@ -17099,6 +17174,81 @@

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    Ar

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    heavy-aug-cc-pwcvtz-dk

    +

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    Sc

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    @@ -17152,7 +17302,7 @@

    Navigation

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    Navigation

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    Zn

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    + + + + + + @@ -17302,20 +17452,20 @@

    Navigation

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    @@ -17377,26 +17527,26 @@

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    Navigation

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    @@ -17527,7 +17677,7 @@

    Navigation

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    @@ -17624,22 +17774,22 @@

    Navigation

    Ar

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    @@ -17677,20 +17827,20 @@

    Navigation

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    Navigation

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    Navigation

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    + + + + + + @@ -17902,10 +18052,10 @@

    Navigation

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    Navigation

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    Navigation

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    jun-cc-pvtz-jkfit

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    jun-cc-pwcvtz-ri

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    Navigation

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    jun-cc-pvtz-ri

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    jun-cc-pvtz-ri

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    Navigation

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    jun-cc-pwcvtz

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    @@ -18577,7 +18652,7 @@

    Navigation

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    jun-cc-pvtz

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    Navigation

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    @@ -18651,21 +18720,27 @@

    Navigation

    - -

    jun-cc-pv_tpd_z-jkfit

    -

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    jun-cc-pwcv_tpd_z

    +

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    Be

    B

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    @@ -18684,12 +18759,12 @@

    Navigation

    -

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    + + + + + + @@ -18727,20 +18802,20 @@

    Navigation

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    +

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    Navigation

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    @@ -18802,7 +18877,7 @@

    Navigation

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    Navigation

    -

    jun-cc-pv_tpd_z

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    @@ -18952,20 +19027,20 @@

    Navigation

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    Al

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    @@ -19027,7 +19102,7 @@

    Navigation

    -

    jun-cc-pwcv_tpd_z

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    Navigation

    -

    may-cc-pvtz

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    Navigation

    -

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    -

    Kr

    + + + + + + @@ -19177,10 +19252,10 @@

    Navigation

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    may-cc-pvtz-ri

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    @@ -19477,10 +19552,10 @@

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    may-cc-pvtz-jkfit

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    @@ -19551,21 +19620,27 @@

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    may-cc-pv_tpd_z-jkfit

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    @@ -19584,12 +19659,12 @@

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    -

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    @@ -19852,20 +19927,20 @@

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    cc-pvqz-f12

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    @@ -20156,20 +20156,20 @@

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    cc-pvqz-ri

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    @@ -20231,20 +20231,20 @@

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    cc-pwcvqz

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    @@ -20253,21 +20253,21 @@

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    cc-pcvqz-f12

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    5D/7F

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    @@ -20381,7 +20381,7 @@

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    cc-pcvqz-dk

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    @@ -20403,10 +20403,21 @@

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    +

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    @@ -20531,20 +20531,20 @@

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    cc-pvqz-jkfit

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    5D/7F

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    B

    C

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    @@ -20552,17 +20552,17 @@

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    Cl

    Ar

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    Ge

    As

    @@ -20606,7 +20606,7 @@

    Navigation

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    cc-pwcvqz-ri

    +

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    5D/7F

    H

    He

    @@ -20627,7 +20627,7 @@

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    Cl

    Ar

    - +

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    @@ -20681,7 +20681,7 @@

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    cc-pcvqz

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    Ar

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    + @@ -20756,7 +20756,7 @@

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    cc-pwcvqz-dk

    -

    5D/7F

    @@ -20850,25 +20830,45 @@

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    B

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    +

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    +

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    +

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    +

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    V

    -

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    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    +

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    Se

    +

    Br

    +

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    @@ -20906,20 +20906,20 @@

    Navigation

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    cc-pvqz-dk

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    @@ -20928,22 +20928,22 @@

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    + + + + + + + + + + + + + + + + @@ -20981,7 +20981,7 @@

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    -

    cc-pcv_qpd_z

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    H

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    Cl

    Ar

    -

    Ca

    + @@ -21056,7 +21056,7 @@

    Navigation

    -

    cc-pv_qpd_z

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    -

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    -

    Co

    -

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    Ge

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    @@ -21281,7 +21281,7 @@

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    cc-pv_qpd_z-ri

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    Cl

    Ar

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    Mn

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    @@ -21356,7 +21356,7 @@

    Navigation

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    cc-pwcv_qpd_z-ri

    +

    cc-pcv_qpd_z

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    Ar

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    @@ -21431,10 +21431,10 @@

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    -

    aug-cc-pwcvqz-ri

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    @@ -21463,6 +21463,81 @@

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    aug-cc-pwcvqz-dk

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    Ar

    - - - - - - - - - - - - - - - - +

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    @@ -21731,10 +21806,10 @@

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    -

    aug-cc-pvqz-jkfit

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    @@ -21763,12 +21838,12 @@

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    -

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    @@ -21871,38 +21938,46 @@

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    - - - - - - - - - - -

    aug-cc-pwcvqz-dk

    -

    5D/7F

    - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + +

    aug-cc-pvqz-dk

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    @@ -21913,12 +21988,12 @@

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    @@ -21956,7 +22031,7 @@

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    -

    aug-cc-pcvqz

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    aug-cc-pvqz-dual

    5D/7F

    H

    He

    @@ -22031,7 +22106,7 @@

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    -

    aug-cc-pwcvqz

    +

    aug-cc-pcvqz-dk

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    H

    He

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    -

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    -

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    -

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    -

    aug-cc-pvqz

    +

    aug-cc-pv_qpd_z-ri

    5D/7F

    H

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    B

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    Mg

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    @@ -22128,16 +22203,16 @@

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    Ar

    -

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    -

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    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

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    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -22181,7 +22256,7 @@

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    -

    aug-cc-pcv_qpd_z

    +

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    -

    aug-cc-pv_qpd_z-jkfit

    +

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    H

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    +

    Be

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    C

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    +

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    @@ -22278,16 +22353,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    +

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    Ga

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    @@ -22331,7 +22406,7 @@

    Navigation

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    aug-cc-pwcv_qpd_z

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    5D/7F

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    -

    aug-cc-pv_qpd_z

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    aug-cc-pv_qpd_z-jkfit

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    H

    -

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    Li

    -

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    + + +

    B

    C

    N

    O

    F

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    -

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    -

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    @@ -22503,16 +22578,16 @@

    Navigation

    Ar

    -

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    -

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    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

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    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -22556,7 +22631,7 @@

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    -

    aug-cc-pv_qpd_z-ri

    +

    d-aug-cc-pwcvqz

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    H

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    -

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    -

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    -

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    @@ -22588,12 +22657,18 @@

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    -

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    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

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    d-aug-cc-pvqz

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    @@ -22706,7 +22781,7 @@

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    -

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    5D/7F

    H

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    @@ -22781,24 +22856,43 @@

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    -

    d-aug-cc-pwcvqz

    +

    heavy-aug-cc-pwcvqz

    5D/7F

    H

    He

    - - +

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    N

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    +

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    +

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    +

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    +

    Ni

    +

    Cu

    +

    Zn

    +

    Br

    @@ -22836,6 +22930,11 @@

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    + +

    heavy-aug-cc-pwcvqz-dk

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    5D/7F

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    H

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    -

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    -

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    -

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    -

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    -

    Ar

    - - - - - - - - - - - - +

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    +

    Cu

    +

    Zn

    @@ -22931,7 +23006,7 @@

    Navigation

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    heavy-aug-cc-pvqz

    +

    heavy-aug-cc-pvqz-dk

    5D/7F

    H

    He

    @@ -23006,20 +23081,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-jkfit

    +

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    5D/7F

    H

    - - - +

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    +

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    +

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    B

    C

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    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -23038,12 +23113,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -23081,20 +23156,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dual

    +

    heavy-aug-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

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    -

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    + +

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    C

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    -

    Mg

    + +

    Al

    Si

    P

    @@ -23156,20 +23231,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz

    +

    heavy-aug-cc-pvqz-jkfit

    5D/7F

    H

    -

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    Be

    + + +

    B

    C

    N

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    -

    Mg

    + +

    Al

    Si

    P

    @@ -23178,27 +23253,27 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + @@ -23231,20 +23306,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz-ri

    +

    heavy-aug-cc-pcvqz

    5D/7F

    H

    He

    - - +

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    Be

    B

    C

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -23306,20 +23381,20 @@

    Navigation

    -

    heavy-aug-cc-pcvqz

    +

    heavy-aug-cc-pvqz-ri

    5D/7F

    H

    He

    -

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    -

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    + +

    B

    C

    N

    O

    F

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    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -23338,12 +23413,12 @@

    Navigation

    - - - - - - +

    Ga

    +

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    +

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    +

    Br

    +

    Kr

    @@ -23381,26 +23456,26 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz-dk

    +

    heavy-aug-cc-pvqz

    5D/7F

    H

    He

    - - - - - - - - - - - - - - - - +

    Li

    +

    Be

    +

    B

    +

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    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

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    +

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    +

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    +

    Cl

    +

    Ar

    Sc

    @@ -23413,12 +23488,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -23456,7 +23531,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dk

    +

    heavy-aug-cc-pvqz-dual

    5D/7F

    H

    He

    @@ -23478,22 +23553,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -23531,7 +23606,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-ri

    +

    heavy-aug-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -23563,12 +23638,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -23606,20 +23681,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z-ri

    +

    heavy-aug-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    Ne

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    +

    Mg

    Al

    Si

    P

    @@ -23681,7 +23756,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z

    +

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    5D/7F

    H

    He

    @@ -23713,12 +23788,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -23756,7 +23831,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-ri

    +

    heavy-aug-cc-pv_qpd_z-ri

    5D/7F

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    He

    @@ -23831,7 +23906,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-jkfit

    +

    heavy-aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

    @@ -23905,47 +23980,47 @@

    Navigation

    - -

    heavy-aug-cc-pcv_qpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

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    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - + +

    heavy-aug-cc-pwcv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + +

    Br

    + + + @@ -23981,20 +24056,20 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z

    +

    jun-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

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    Na

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    Mg

    + +

    Al

    Si

    P

    @@ -24003,22 +24078,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

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    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -24056,7 +24131,7 @@

    Navigation

    -

    jun-cc-pcvqz

    +

    jun-cc-pvqz

    5D/7F

    H

    He

    @@ -24088,12 +24163,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

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    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -24131,20 +24206,20 @@

    Navigation

    -

    jun-cc-pwcvqz-ri

    +

    jun-cc-pcvqz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -24206,10 +24281,10 @@

    Navigation

    -

    jun-cc-pvqz-ri

    +

    jun-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -24281,20 +24356,20 @@

    Navigation

    -

    jun-cc-pwcvqz

    +

    jun-cc-pvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -24313,12 +24388,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -24356,7 +24431,7 @@

    Navigation

    -

    jun-cc-pvqz

    +

    jun-cc-pwcvqz

    5D/7F

    H

    He

    @@ -24388,12 +24463,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    + + + +

    Br

    -

    Kr

    + @@ -24431,20 +24506,20 @@

    Navigation

    -

    jun-cc-pvqz-jkfit

    +

    jun-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

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    Li

    +

    Be

    B

    C

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    F

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    Na

    +

    Mg

    Al

    Si

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    @@ -24506,7 +24581,7 @@

    Navigation

    -

    jun-cc-pcv_qpd_z

    +

    jun-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -24581,10 +24656,10 @@

    Navigation

    -

    jun-cc-pv_qpd_z-ri

    +

    jun-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -24656,20 +24731,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z-ri

    +

    jun-cc-pwcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    +

    Mg

    Al

    Si

    P

    @@ -24692,7 +24767,7 @@

    Navigation

    - +

    Br

    @@ -24731,10 +24806,10 @@

    Navigation

    -

    jun-cc-pv_qpd_z-jkfit

    +

    jun-cc-pwcv_qpd_z-ri

    5D/7F

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    - +

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    B

    @@ -24763,12 +24838,12 @@

    Navigation

    -

    Ga

    -

    Ge

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    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24806,20 +24881,20 @@

    Navigation

    -

    jun-cc-pv_qpd_z

    +

    jun-cc-pv_qpd_z-ri

    5D/7F

    H

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    -

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    + +

    B

    C

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    + +

    Al

    Si

    P

    @@ -24881,7 +24956,7 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z

    +

    may-cc-pcvqz

    5D/7F

    H

    He

    @@ -24917,7 +24992,7 @@

    Navigation

    -

    Br

    + @@ -24956,20 +25031,20 @@

    Navigation

    -

    may-cc-pvqz

    +

    may-cc-pvqz-ri

    5D/7F

    H

    He

    -

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    -

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    B

    C

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    Mg

    + +

    Al

    Si

    P

    @@ -25031,20 +25106,20 @@

    Navigation

    -

    may-cc-pwcvqz-ri

    +

    may-cc-pvqz

    5D/7F

    H

    He

    - - +

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    Be

    B

    C

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    +

    Mg

    Al

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    P

    @@ -25063,12 +25138,12 @@

    Navigation

    - - - - - - +

    Ga

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    @@ -25106,7 +25181,7 @@

    Navigation

    -

    may-cc-pcvqz

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    may-cc-pwcvqz

    5D/7F

    H

    He

    @@ -25142,7 +25217,7 @@

    Navigation

    - +

    Br

    @@ -25181,7 +25256,7 @@

    Navigation

    -

    may-cc-pvqz-jkfit

    +

    may-cc-pvqz-jkfit

    5D/7F

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    @@ -25256,7 +25331,7 @@

    Navigation

    -

    may-cc-pvqz-ri

    +

    may-cc-pwcvqz-ri

    5D/7F

    H

    He

    @@ -25288,12 +25363,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -25331,20 +25406,20 @@

    Navigation

    -

    may-cc-pwcvqz

    +

    may-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25367,14 +25442,6 @@

    Navigation

    -

    Br

    - - - - - - - @@ -25405,21 +25472,29 @@

    Navigation

    - -

    may-cc-pv_qpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + +

    may-cc-pv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -25481,7 +25556,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z

    +

    may-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -25556,7 +25631,7 @@

    Navigation

    -

    may-cc-pv_qpd_z

    +

    may-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -25588,12 +25663,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -25631,10 +25706,10 @@

    Navigation

    -

    may-cc-pwcv_qpd_z-ri

    +

    may-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -25663,12 +25738,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -25706,20 +25781,20 @@

    Navigation

    -

    may-cc-pcv_qpd_z

    +

    may-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25738,12 +25813,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -25781,7 +25856,7 @@

    Navigation

    -

    may-cc-pv_qpd_z-ri

    +

    apr-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25856,7 +25931,7 @@

    Navigation

    -

    apr-cc-pcvqz

    +

    apr-cc-pwcvqz

    5D/7F

    H

    He

    @@ -25892,7 +25967,7 @@

    Navigation

    - +

    Br

    @@ -25931,7 +26006,7 @@

    Navigation

    -

    apr-cc-pvqz-ri

    +

    apr-cc-pwcvqz-ri

    5D/7F

    H

    He

    @@ -25963,12 +26038,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26006,7 +26081,7 @@

    Navigation

    -

    apr-cc-pwcvqz

    +

    apr-cc-pvqz

    5D/7F

    H

    He

    @@ -26038,12 +26113,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -26081,7 +26156,7 @@

    Navigation

    -

    apr-cc-pvqz-jkfit

    +

    apr-cc-pvqz-jkfit

    5D/7F

    H

    @@ -26156,7 +26231,7 @@

    Navigation

    -

    apr-cc-pvqz

    +

    apr-cc-pcvqz

    5D/7F

    H

    He

    @@ -26188,12 +26263,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26231,7 +26306,7 @@

    Navigation

    -

    apr-cc-pwcvqz-ri

    +

    apr-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26306,20 +26381,20 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z-ri

    +

    apr-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26381,20 +26456,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z

    +

    apr-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26456,7 +26531,7 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z

    +

    apr-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -26531,7 +26606,7 @@

    Navigation

    -

    apr-cc-pv_qpd_z-ri

    +

    apr-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26606,20 +26681,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z-jkfit

    +

    apr-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26681,26 +26756,26 @@

    Navigation

    -

    apr-cc-pcv_qpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + + + + + + + @@ -26756,7 +26831,52 @@

    Navigation

    - +

    Dunning 5-zeta

    + + + +

    cc-pv5z-dk

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -26789,6 +26909,39 @@

    Navigation

    + +

    cc-pcv5z-dk-alt

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + @@ -26830,25 +26983,22 @@

    Navigation

    - -

    Dunning 5-zeta

    - -

    cc-pv5z

    +

    cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26856,17 +27006,17 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + +

    Ga

    Ge

    As

    @@ -26985,20 +27135,20 @@

    Navigation

    -

    cc-pv5z-jkfit

    +

    cc-pv5z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27017,12 +27167,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27135,12 +27285,12 @@

    Navigation

    -

    cc-pv5z-dk

    +

    cc-pcv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    @@ -27157,23 +27307,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - @@ -27209,54 +27342,6 @@

    Navigation

    - -

    cc-pwcv5z-dk

    -

    5D/7F

    - - - - - - - - - - - - - - - - - - - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - - - - - - - - - - @@ -27274,6 +27359,9 @@

    Navigation

    + +

    cc-pwcv5z-dk

    +

    5D/7F

    @@ -27284,29 +27372,6 @@

    Navigation

    - -

    cc-pcv5z-dk-alt

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - @@ -27317,6 +27382,16 @@

    Navigation

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -27360,7 +27435,7 @@

    Navigation

    -

    cc-pv5z-ri

    +

    cc-pcv5z

    5D/7F

    H

    He

    @@ -27381,7 +27456,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -27435,12 +27510,12 @@

    Navigation

    -

    cc-pcv5z-dk

    +

    cc-pv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    @@ -27456,23 +27531,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27510,7 +27585,7 @@

    Navigation

    -

    cc-pcv5z

    +

    cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -27532,22 +27607,22 @@

    Navigation

    Ar

    Ca

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27585,7 +27660,7 @@

    Navigation

    -

    cc-pv_5pd_z

    +

    cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27606,23 +27681,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + @@ -27660,7 +27735,7 @@

    Navigation

    -

    cc-pwcv_5pd_z-ri

    +

    cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27735,20 +27810,20 @@

    Navigation

    -

    cc-pv_5pd_z-jkfit

    +

    cc-pwcv_5pd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27756,6 +27831,17 @@

    Navigation

    Cl

    Ar

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -27767,17 +27853,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - @@ -27810,20 +27885,20 @@

    Navigation

    -

    cc-pv_5pd_z-ri

    +

    cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -27842,12 +27917,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27885,7 +27960,7 @@

    Navigation

    -

    cc-pwcv_5pd_z

    +

    cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -27907,16 +27982,16 @@

    Navigation

    Ar

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -27960,20 +28035,20 @@

    Navigation

    -

    cc-pcv_5pd_z

    +

    aug-cc-pwcv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -27981,7 +28056,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -28035,34 +28110,8 @@

    Navigation

    -

    aug-cc-pcv5z

    +

    aug-cc-pwcv5z-dk

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - @@ -28083,55 +28132,6 @@

    Navigation

    - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    aug-cc-pv5z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - -

    Sc

    Ti

    V

    @@ -28142,12 +28142,6 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -28184,17 +28178,33 @@

    Navigation

    - -

    aug-cc-pwcv5z-dk

    -

    5D/7F

    + +

    aug-cc-pv5z-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -28207,16 +28217,6 @@

    Navigation

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -28335,10 +28335,10 @@

    Navigation

    -

    aug-cc-pwcv5z-ri

    +

    aug-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -28367,12 +28367,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28560,20 +28560,20 @@

    Navigation

    -

    aug-cc-pv5z-ri

    +

    aug-cc-pv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -28582,22 +28582,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28635,20 +28635,20 @@

    Navigation

    -

    aug-cc-pv5z-jkfit

    +

    aug-cc-pcv5z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -28667,12 +28667,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -28710,7 +28710,7 @@

    Navigation

    -

    aug-cc-pcv_5pd_z

    +

    aug-cc-pwcv_5pd_z

    5D/7F

    H

    He

    @@ -28732,16 +28732,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -28785,20 +28785,20 @@

    Navigation

    -

    aug-cc-pv_5pd_z

    +

    aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28807,22 +28807,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -28859,27 +28843,6 @@

    Navigation

    - -

    aug-cc-pv_5pd_z-ri

    -

    5D/7F

    -

    H

    -

    He

    - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -28896,8 +28859,45 @@

    Navigation

    + +

    aug-cc-pv_5pd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -29085,7 +29085,7 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z

    +

    aug-cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -29107,16 +29107,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -29385,44 +29385,44 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-dk

    +

    heavy-aug-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    - - - - - - - +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -29460,7 +29460,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z-ri

    +

    heavy-aug-cc-pwcv5z-ri

    5D/7F

    H

    He

    @@ -29535,20 +29535,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z

    +

    heavy-aug-cc-pv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -29610,26 +29610,15 @@

    Navigation

    -

    heavy-aug-cc-pv5z-jkfit

    +

    heavy-aug-cc-pwcv5z-dk

    5D/7F

    H

    +

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -29642,12 +29631,23 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + @@ -29685,20 +29685,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z

    +

    heavy-aug-cc-pcv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -29707,16 +29707,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -29760,20 +29760,20 @@

    Navigation

    -

    heavy-aug-cc-pcv5z-dk

    +

    heavy-aug-cc-pwcv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29782,16 +29782,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -29835,20 +29835,20 @@

    Navigation

    -

    heavy-aug-cc-pcv5z

    +

    heavy-aug-cc-pv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -29910,20 +29910,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z-dk

    +

    heavy-aug-cc-pv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29985,20 +29985,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-ri

    +

    heavy-aug-cc-pcv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -30135,7 +30135,7 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z-ri

    +

    heavy-aug-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30210,7 +30210,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_5pd_z-ri

    +

    heavy-aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30285,7 +30285,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_5pd_z

    +

    heavy-aug-cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -30317,12 +30317,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -30435,7 +30435,7 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z

    +

    heavy-aug-cc-pwcv_5pd_z

    5D/7F

    H

    He

    @@ -30467,12 +30467,12 @@

    Navigation

    Ni

    Cu

    Zn

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    + + + + + + @@ -30510,7 +30510,7 @@

    Navigation

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    @@ -30542,12 +30542,12 @@

    Navigation

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    Navigation

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    @@ -30960,20 +30960,20 @@

    Navigation

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    +

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    @@ -31110,20 +31110,20 @@

    Navigation

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    @@ -31185,10 +31185,10 @@

    Navigation

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    @@ -31217,12 +31217,12 @@

    Navigation

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    @@ -31260,7 +31260,7 @@

    Navigation

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    Navigation

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    + + + + + + @@ -31335,7 +31335,7 @@

    Navigation

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    @@ -31410,10 +31410,10 @@

    Navigation

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    may-cc-pv5z-jkfit

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    @@ -31442,12 +31442,12 @@

    Navigation

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    + + + + + + @@ -31485,20 +31485,20 @@

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    may-cc-pwcv5z-ri

    +

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    @@ -31560,20 +31560,20 @@

    Navigation

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    may-cc-pv5z

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    + +

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    @@ -31635,20 +31635,20 @@

    Navigation

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    may-cc-pcv5z

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    @@ -31710,20 +31710,20 @@

    Navigation

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    may-cc-pv5z-ri

    +

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    Navigation

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    @@ -31785,7 +31785,7 @@

    Navigation

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    may-cc-pwcv5z

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    @@ -31860,20 +31860,20 @@

    Navigation

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    may-cc-pwcv_5pd_z

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    @@ -31935,20 +31935,20 @@

    Navigation

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    may-cc-pcv_5pd_z

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    P

    @@ -31960,19 +31960,19 @@

    Navigation

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    @@ -32010,7 +32010,7 @@

    Navigation

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    may-cc-pv_5pd_z

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    Navigation

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    @@ -32084,21 +32078,27 @@

    Navigation

    - -

    may-cc-pv_5pd_z-jkfit

    -

    5D/7F

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    + + + + +

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    +

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    +

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    +

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    +

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    @@ -32160,20 +32160,20 @@

    Navigation

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    may-cc-pwcv_5pd_z-ri

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    @@ -32310,7 +32310,7 @@

    Navigation

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    5D/7F

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    @@ -32535,20 +32535,20 @@

    Navigation

    -

    apr-cc-pwcv5z

    +

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    @@ -32567,12 +32567,12 @@

    Navigation

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    @@ -32610,20 +32610,20 @@

    Navigation

    -

    apr-cc-pv5z-jkfit

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    Navigation

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    + + + + + + @@ -32685,7 +32685,7 @@

    Navigation

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    Navigation

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    Navigation

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    Navigation

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    apr-cc-pv_5pd_z-jkfit

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    @@ -32867,12 +32867,12 @@

    Navigation

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    + + + + + + @@ -32910,20 +32910,20 @@

    Navigation

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    apr-cc-pcv_5pd_z

    +

    apr-cc-pv_5pd_z-jkfit

    5D/7F

    H

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    -

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    @@ -32942,12 +32942,12 @@

    Navigation

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    @@ -32985,20 +32985,20 @@

    Navigation

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    apr-cc-pv_5pd_z-ri

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    Navigation

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    apr-cc-pwcv_5pd_z

    +

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    @@ -33135,20 +33135,20 @@

    Navigation

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    apr-cc-pwcv_5pd_z-ri

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    Navigation

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    @@ -33210,20 +33210,20 @@

    Navigation

    -

    mar-cc-pv5z-ri

    +

    mar-cc-pv5z

    5D/7F

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    Navigation

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    @@ -33285,20 +33285,20 @@

    Navigation

    -

    mar-cc-pv5z-jkfit

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    Navigation

    -

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    + + + + + + @@ -33360,20 +33360,20 @@

    Navigation

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    mar-cc-pwcv5z

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    + +

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    @@ -33435,20 +33435,20 @@

    Navigation

    -

    mar-cc-pcv5z

    +

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    5D/7F

    H

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    + +

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    @@ -33467,12 +33467,12 @@

    Navigation

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    @@ -33510,7 +33510,7 @@

    Navigation

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    mar-cc-pv5z

    +

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    Navigation

    -

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    + + + + + + @@ -33660,20 +33660,20 @@

    Navigation

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    mar-cc-pwcv_5pd_z-ri

    +

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    @@ -33735,10 +33735,10 @@

    Navigation

    -

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    +

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    @@ -33767,12 +33767,12 @@

    Navigation

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    @@ -33810,10 +33810,10 @@

    Navigation

    -

    mar-cc-pv_5pd_z-jkfit

    +

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    Navigation

    -

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    + + + + + + @@ -33885,7 +33885,7 @@

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    Navigation

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    @@ -33960,20 +33960,20 @@

    Navigation

    -

    mar-cc-pv_5pd_z

    +

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    H

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    -

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    + +

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    Navigation

    -

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    + + + + + + @@ -34189,12 +34189,12 @@

    Navigation

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    @@ -34264,12 +34264,12 @@

    Navigation

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    cc-pv6z-ri

    +

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    @@ -34564,12 +34564,12 @@

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    Navigation

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    Navigation

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    Navigation

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    5D/7F

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    Navigation

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    jun-cc-pcv6z

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    5D/7F

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    Navigation

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    jun-cc-pv6z

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    Navigation

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    may-cc-pcv6z

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    Navigation

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    apr-cc-pv_6pd_z

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    apr-cc-pv_6pd_z-ri

    5D/7F

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    He

    @@ -37039,7 +37039,7 @@

    Navigation

    -

    mar-cc-pv6z

    +

    mar-cc-pcv6z

    5D/7F

    H

    He

    @@ -37114,7 +37114,7 @@

    Navigation

    -

    mar-cc-pcv6z

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    mar-cc-pv6z-ri

    5D/7F

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    Navigation

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    mar-cc-pv6z-ri

    +

    mar-cc-pv6z

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    He

    @@ -37339,7 +37339,7 @@

    Navigation

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    Navigation

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    Navigation

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    feb-cc-pv6z

    +

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    5D/7F

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    He

    @@ -37639,7 +37639,7 @@

    Navigation

    -

    feb-cc-pcv6z

    +

    feb-cc-pv6z

    5D/7F

    H

    He

    @@ -38018,101 +38018,17 @@

    Navigation

    -

    lanl2dz

    -

    6D/10F

    +

    sadlej-lpol-fl

    +

    5D/7F

    H

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

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    Tc

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    -

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    -

    Pd

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    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

    -

    Xe

    -

    Cs

    -

    Ba

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    La

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    -

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    -

    Pt

    -

    Au

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    Hg

    -

    Tl

    -

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    -

    Bi

    - -

    3zapa-nr

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    He

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    -

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    Cl

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    Ar

    @@ -38167,41 +38083,57 @@

    Navigation

    - -

    5zapa-nr

    -

    5D/7F

    -

    H

    -

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    -

    Li

    -

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    -

    C

    -

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    -

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    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - + + + + + + + + + + +

    5zapa-nr

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    Na

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    Si

    +

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    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + + + + + + + + @@ -38235,33 +38167,26 @@

    Navigation

    + +

    sadlej-lpol-dl

    +

    5D/7F

    +

    H

    +

    C

    +

    N

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    +

    F

    - -

    psi3-dzp

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    Cl

    @@ -38318,7 +38243,7 @@

    Navigation

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    roos-ano-dz

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    He

    @@ -38350,30 +38275,30 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - - - - - - - - - - - - - - - - - - - +

    Ga

    +

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    +

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    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

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    +

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    +

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    +

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    +

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    +

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    @@ -38393,26 +38318,101 @@

    Navigation

    -

    sadlej-lpol-fl

    +

    sad-fit

    5D/7F

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    - - - - +

    He

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    +

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    +

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    +

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    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

    In

    +

    Sn

    +

    Sb

    +

    Te

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    I

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    Xe

    +

    Cs

    +

    Ba

    +

    La

    +

    Hf

    +

    Ta

    +

    W

    +

    Re

    +

    Os

    +

    Ir

    +

    Pt

    +

    Au

    +

    Hg

    +

    Tl

    +

    Pb

    +

    Bi

    +

    Po

    +

    At

    +

    Rn

    + +

    3zapa-nr

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

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    Na

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    S

    +

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    +

    Ar

    @@ -38468,10 +38468,10 @@

    Navigation

    -

    dgauss-dzvp-mix

    -

    5D/7F

    +

    lanl2dz

    +

    6D/10F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -38524,13 +38524,35 @@

    Navigation

    Te

    I

    Xe

    +

    Cs

    +

    Ba

    +

    La

    +

    Hf

    +

    Ta

    +

    W

    +

    Re

    +

    Os

    +

    Ir

    +

    Pt

    +

    Au

    +

    Hg

    +

    Tl

    +

    Pb

    +

    Bi

    + +

    ano0

    +

    5D/7F

    +

    H

    +

    C

    +

    N

    +

    O

    @@ -38542,28 +38564,6 @@

    Navigation

    - -

    dz

    -

    6D/10F

    -

    H

    - -

    Li

    - -

    B

    -

    C

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    -

    O

    -

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    Ne

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    - - @@ -38618,7 +38618,7 @@

    Navigation

    -

    2zapa-nr

    +

    6zapa-nr

    5D/7F

    H

    He

    @@ -38693,7 +38693,7 @@

    Navigation

    -

    4zapa-nr

    +

    pe_ecp

    5D/7F

    H

    He

    @@ -38768,16 +38768,34 @@

    Navigation

    -

    ano0

    +

    2zapa-nr

    5D/7F

    H

    +

    He

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    B

    +

    C

    +

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    Na

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    Al

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    Cl

    +

    Ar

    + + + + -

    C

    -

    N

    -

    O

    @@ -38824,6 +38842,63 @@

    Navigation

    + +

    dgauss-dzvp-autoaux

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    Na

    +

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    Al

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    Cl

    +

    Ar

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    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

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    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

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    +

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    Sb

    +

    Te

    +

    I

    +

    Xe

    @@ -38843,7 +38918,7 @@

    Navigation

    -

    dgauss-dzvp-autoaux

    +

    sto-6g

    5D/7F

    H

    He

    @@ -38918,13 +38993,13 @@

    Navigation

    -

    psi3-tz2pf

    -

    6D/10F

    +

    sadlej-lpol-fs

    +

    5D/7F

    H

    -

    B

    +

    C

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    O

    @@ -38932,11 +39007,11 @@

    Navigation

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    + + + + + @@ -38993,7 +39068,7 @@

    Navigation

    -

    dzp

    +

    dz

    6D/10F

    H

    @@ -39068,8 +39143,8 @@

    Navigation

    -

    cfour-qz2p

    -

    5D/7F

    +

    psi3-tz2p

    +

    6D/10F

    H

    @@ -39082,7 +39157,7 @@

    Navigation

    - +

    Al

    Si

    P

    S

    @@ -39143,7 +39218,7 @@

    Navigation

    -

    minix

    +

    roos-ano-dz

    5D/7F

    H

    He

    @@ -39175,81 +39250,6 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

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    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    6zapa-nr

    -

    5D/7F

    -

    H

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    He

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    - - - - - - - - - - - - @@ -39293,8 +39293,8 @@

    Navigation

    -

    psi3-tz2p

    -

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    cfour-qz2p

    +

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    H

    @@ -39307,7 +39307,7 @@

    Navigation

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    +

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    S

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    Navigation

    -

    7zapa-nr

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    minix

    5D/7F

    H

    He

    @@ -39380,7 +39380,7 @@

    Navigation

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    - +

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    Si

    @@ -39388,6 +39388,24 @@

    Navigation

    S

    Cl

    Ar

    +

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    Mn

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    +

    Ge

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    As

    +

    Se

    +

    Br

    +

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    @@ -39424,6 +39442,63 @@

    Navigation

    + +

    dgauss-dzvp-mix

    +

    5D/7F

    +

    H

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    +

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    B

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    +

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    +

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    Co

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    +

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    +

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    +

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    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

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    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

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    +

    Sn

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    Sb

    +

    Te

    +

    I

    +

    Xe

    @@ -39443,7 +39518,7 @@

    Navigation

    -

    sadlej-lpol-ds

    +

    sadlej-lpol-ds

    5D/7F

    H

    @@ -39518,26 +39593,26 @@

    Navigation

    -

    pe_ecp

    -

    5D/7F

    +

    psi3-dzp

    +

    6D/10F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    S

    Cl

    -

    Ar

    + @@ -39593,7 +39668,7 @@

    Navigation

    -

    dgauss-dzvp-autoabs

    +

    roos-ano-tz

    5D/7F

    H

    He

    @@ -39613,8 +39688,8 @@

    Navigation

    S

    Cl

    Ar

    -

    K

    -

    Ca

    + +

    Sc

    Ti

    V

    @@ -39625,30 +39700,30 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

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    -

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    -

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    -

    Rb

    -

    Sr

    -

    Y

    -

    Zr

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    -

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    -

    Tc

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    -

    Rh

    -

    Pd

    -

    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

    -

    Xe

    + + + + + + + + + + + + + + + + + + + + + + + + @@ -39668,7 +39743,7 @@

    Navigation

    -

    roos-ano-tz

    +

    4zapa-nr

    5D/7F

    H

    He

    @@ -39690,16 +39765,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -39743,100 +39818,25 @@

    Navigation

    -

    sad-fit

    -

    5D/7F

    +

    dzp

    +

    6D/10F

    H

    -

    He

    +

    Li

    -

    Be

    +

    B

    C

    N

    O

    F

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    -

    Na

    -

    Mg

    + +

    Al

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    -

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    -

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    -

    Ca

    -

    Sc

    -

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    -

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    -

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    -

    Ru

    -

    Rh

    -

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    -

    Ag

    -

    Cd

    -

    In

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    Sn

    -

    Sb

    -

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    -

    I

    -

    Xe

    -

    Cs

    -

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    La

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    W

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    -

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    -

    Ir

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    Pt

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    Au

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    Hg

    -

    Tl

    -

    Pb

    -

    Bi

    -

    Po

    -

    At

    -

    Rn

    - -

    sadlej-lpol-fs

    -

    5D/7F

    -

    H

    - - - - -

    C

    -

    N

    -

    O

    -

    F

    - - - - - - - - @@ -39893,7 +39893,7 @@

    Navigation

    -

    sto-6g

    +

    dzvp

    5D/7F

    H

    He

    @@ -39968,18 +39968,26 @@

    Navigation

    -

    sadlej-lpol-dl

    +

    7zapa-nr

    5D/7F

    H

    - - - - +

    He

    +

    Li

    +

    Be

    +

    B

    C

    N

    O

    F

    +

    Ne

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -40034,71 +40042,63 @@

    Navigation

    + +

    psi3-tz2pf

    +

    6D/10F

    +

    H

    - - - - - - -

    dzvp

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    B

    C

    N

    O

    F

    -

    Ne

    -

    Na

    -

    Mg

    + + +

    Al

    Si

    P

    S

    Cl

    -

    Ar

    -

    K

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    -

    Rb

    -

    Sr

    -

    Y

    -

    Zr

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    Nb

    -

    Mo

    -

    Tc

    -

    Ru

    -

    Rh

    -

    Pd

    -

    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

    -

    Xe

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -40218,7 +40218,7 @@

    Navigation

  •  · 
    • -
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    # - msgpack-python (runtime only; e.g., `conda install msgpack-python`) # - mpfr (for Libint2; e.g., `conda install mpfr`)) # - Eigen (for Libint2; e.g., `conda install eigen`) +# - SciPy (runtime only; e.g., `conda install scipy`) # These three "### Options ###" sections contain useful CMake variables for build configuration. @@ -592,7 +593,6 @@

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    option_with_print(ENABLE_OPENMP "Enables OpenMP parallelization" ON) option_with_print(ENABLE_AUTO_BLAS "Enables CMake to auto-detect BLAS" ON) option_with_print(ENABLE_AUTO_LAPACK "Enables CMake to auto-detect LAPACK" ON) -option_with_print(ENABLE_PLUGIN_TESTING "Test the plugin templates build and run" OFF)