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BASIS_LRIGPW_AUXMOLOPT
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BASIS_LRIGPW_AUXMOLOPT
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# ============================================================================================
# Auxiliary basis sets for LRIGPW
#
# LRIGPW: local resolution-of-identity (LRI) within the Gaussian and plane waves scheme (GPW)
# The LRIGPW auxiliary basis sets are tailored for the respective MOLOPT basis sets given in
# the BASIS_MOLOPT file. For example, the LRI-DZVP-MOLOPT-GTH-MEDIUM auxiliary basis sets has
# been designed for usage with the orbital basis set DZVP-MOLOPT-GTH, but is usually also
# sufficient for the TZV2P-MOLOPT-GTH basis set.
# =============================================================================================
H LRI-DZVP-MOLOPT-GTH-MEDIUM
10
2 0 0 1 1
22.956000679816 1.0
2 0 1 1 1 1
11.437045132575 1.0 1.0
2 0 2 1 1 1 1
5.698118029748 1.0 1.0 1.0
2 0 2 1 1 1 1
2.838893149810 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.414381779030 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.704667527549 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.351076584656 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.174911945670 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.087143916955 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.043416487268 1.0 1.0 1.0 1.0
H LRI-DZVP-MOLOPT-GTH-MEDIUM-PLUS
10
2 0 0 1 1
22.956000679816 1.0
2 0 1 1 1 1
11.437045132575 1.0 1.0
2 0 2 1 1 1 1
5.698118029748 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.838893149810 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.414381779030 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.704667527549 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.351076584656 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.174911945670 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.087143916955 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.043416487268 1.0 1.0 1.0 1.0 1.0
B LRI-DZVP-MOLOPT-SR-GTH-MEDIUM
10
2 0 0 1 1
6.106888146994 1.0
2 0 1 1 1 1
4.184422872733 1.0 1.0
2 0 2 1 1 1 1
2.867154982438 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.964566666264 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.346115647683 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.922354719774 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.631994903672 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.433041160526 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.296718605830 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.203310768286 1.0 1.0 1.0 1.0 1.0
C LRI-DZVP-MOLOPT-GTH-MEDIUM
15
2 0 0 1 1
12.265249535796 1.0
2 0 0 1 1
8.393323897961 1.0
2 0 1 1 1 1
5.743697741369 1.0 1.0
2 0 2 1 1 1 1
3.930512410253 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.689718105443 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.840620950051 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.259568976731 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.861944990411 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.589843970612 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.403640503209 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.276218227104 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.189020944078 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.129350324469 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.088516680105 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.060573506012 1.0 1.0 1.0 1.0 1.0
N LRI-DZVP-MOLOPT-GTH-MEDIUM
15
2 0 0 1 1
18.085460794596 1.0
2 0 0 1 1
12.261342381151 1.0
2 0 1 1 1 1
8.312783328846 1.0 1.0
2 0 2 1 1 1 1
5.635791296275 1.0 1.0 1.0
2 0 3 1 1 1 1 1
3.820879515162 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.590429542527 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.756225284825 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.190662475247 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.807229654538 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.547274923593 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.371034240764 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.251548905102 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.170541811795 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.115621690178 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.078387669856 1.0 1.0 1.0 1.0 1.0
O LRI-DZVP-MOLOPT-GTH-MEDIUM
15
2 0 0 1 1
24.031909411024 1.0
2 0 0 1 1
16.167926705922 1.0
2 0 1 1 1 1
10.877281929506 1.0 1.0
2 0 2 1 1 1 1
7.317899463920 1.0 1.0 1.0
2 0 3 1 1 1 1 1
4.923256831173 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
3.312215198528 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.228356126354 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.499169204968 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.008594756710 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.678551413605 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.456508441910 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.307124785767 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.206624073890 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.139010297734 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.093521836600 1.0 1.0 1.0 1.0 1.0
F LRI-DZVP-MOLOPT-GTH-MEDIUM
15
2 0 0 1 1
30.051345530254 1.0
2 0 0 1 1
19.938448805906 1.0
2 0 1 1 1 1
13.228750119875 1.0 1.0
2 0 1 1 1 1
8.777003238198 1.0 1.0
2 0 2 1 1 1 1
5.823360872741 1.0 1.0 1.0
2 0 3 1 1 1 1 1
3.863679998041 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.563472100302 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.700810939922 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.128453027836 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.748705341754 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.496750573522 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.329583774194 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.218672045896 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.145084398567 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.096260510214 1.0 1.0 1.0 1.0 1.0
Cl LRI-DZVP-MOLOPT-GTH-MEDIUM
15
2 0 0 1 1
9.154068388220 1.0
2 0 0 1 1
6.912319085635 1.0
2 0 1 1 1 1
5.219554094999 1.0 1.0
2 0 1 1 1 1
3.941332078728 1.0 1.0
2 0 2 1 1 1 1
2.976135177849 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.247306347170 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.696961164809 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.281390584998 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.967589515524 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.730635515442 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.551709426219 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.416600732575 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.314578947059 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.237541382419 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.179369626890 1.0 1.0 1.0 1.0 1.0
Br LRI-DZVP-MOLOPT-SR-GTH-MEDIUM
12
2 0 0 1 1
3.474785476240 1.0
2 0 1 1 1 1
2.716635367517 1.0 1.0
2 0 2 1 1 1 1
2.123903121648 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.660496849921 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.298199414321 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.014950265894 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.793502162206 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.620370970464 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.485014609065 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.379191132736 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.296456874614 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.231774086782 1.0 1.0 1.0 1.0 1.0
H LRI-DZVP-MOLOPT-GTH-LARGE
10
2 0 2 1 1 1 1
22.956000679816 1.0 1.0 1.0
2 0 2 1 1 1 1
11.437045132575 1.0 1.0 1.0
2 0 2 1 1 1 1
5.698118029748 1.0 1.0 1.0
2 0 3 1 1 1 1 1
2.838893149810 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
1.414381779030 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.704667527549 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.351076584656 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.174911945670 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.087143916955 1.0 1.0 1.0 1.0
2 0 3 1 1 1 1 1
0.043416487268 1.0 1.0 1.0 1.0
C LRI-DZVP-MOLOPT-GTH-LARGE
15
2 0 4 1 1 1 1 1 1
12.265249535796 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
8.393323897961 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
5.743697741369 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
3.930512410253 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.689718105443 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.840620950051 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.259568976731 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.861944990411 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.589843970612 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.403640503209 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.276218227104 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.189020944078 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.129350324469 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.088516680105 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.060573506012 1.0 1.0 1.0 1.0 1.0
N LRI-DZVP-MOLOPT-GTH-LARGE
15
2 0 4 1 1 1 1 1 1
18.085460794596 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
12.261342381151 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
8.312783328846 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
5.635791296275 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
3.820879515162 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.590429542527 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.756225284825 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.190662475247 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.807229654538 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.547274923593 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.371034240764 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.251548905102 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.170541811795 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.115621690178 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.078387669856 1.0 1.0 1.0 1.0 1.0
O LRI-DZVP-MOLOPT-GTH-LARGE
15
2 0 4 1 1 1 1 1 1
24.031909411024 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
16.167926705922 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
10.877281929506 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
7.317899463920 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
4.923256831173 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
3.312215198528 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.228356126354 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.499169204968 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.008594756710 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.678551413605 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.456508441910 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.307124785767 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.206624073890 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.139010297734 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.093521836600 1.0 1.0 1.0 1.0 1.0
F LRI-DZVP-MOLOPT-GTH-LARGE
15
2 0 4 1 1 1 1 1 1
30.051345530254 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
19.938448805906 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
13.228750119875 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
8.777003238198 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
5.823360872741 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
3.863679998041 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.563472100302 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.700810939922 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.128453027836 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.748705341754 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.496750573522 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.329583774194 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.218672045896 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.145084398567 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.096260510214 1.0 1.0 1.0 1.0 1.0
Cl LRI-DZVP-MOLOPT-GTH-LARGE
15
2 0 4 1 1 1 1 1 1
9.154068388220 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
6.912319085635 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
5.219554094999 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
3.941332078728 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.976135177849 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.247306347170 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.696961164809 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.281390584998 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.967589515524 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.730635515442 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.551709426219 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.416600732575 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.314578947059 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.237541382419 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.179369626890 1.0 1.0 1.0 1.0 1.0
Br LRI-DZVP-MOLOPT-SR-GTH-LARGE
12
2 0 4 1 1 1 1 1 1
3.474785476240 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.716635367517 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
2.123903121648 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.660496849921 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.298199414321 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
1.014950265894 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.793502162206 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.620370970464 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.485014609065 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.379191132736 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.296456874614 1.0 1.0 1.0 1.0 1.0
2 0 4 1 1 1 1 1 1
0.231774086782 1.0 1.0 1.0 1.0 1.0