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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Mar 26, 2024
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Showing 4 changed files with 1,545 additions and 1,545 deletions.
1,140 changes: 570 additions & 570 deletions notebooks/tutorial/Evaluations_1rdm_properties.ipynb

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798 changes: 399 additions & 399 deletions notebooks/tutorial/Evaluations_basis_and_potential.ipynb

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1,136 changes: 568 additions & 568 deletions notebooks/tutorial/Evaluations_electron_density.ipynb

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16 changes: 8 additions & 8 deletions notebooks/tutorial/data/c2h4_q0.fchk
Original file line number Diff line number Diff line change
@@ -1,11 +1,11 @@
neutral optimization
FOpt UB3LYP Aug-CC-pVTZ
neutral optimization
FOpt UB3LYP Aug-CC-pVTZ
Number of atoms I 6
Info1-9 I N= 9
22 15 0 0 0 110
2 18 -502
Full Title C N= 2
neutral optimization
neutral optimization
Route C N= 2
# opt ub3lyp/aug-cc-pvtz
Charge I 0
Expand All @@ -32,8 +32,8 @@ Int Atom Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Types C N= 6


MM charges R N= 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Expand Down Expand Up @@ -27598,8 +27598,8 @@ Int Atom Modified Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Modified Types C N= 6


Link Atoms I N= 6
0 0 0 0 0 0
Atom Modified MM Charges R N= 6
Expand Down Expand Up @@ -28499,4 +28499,4 @@ ClPar Real Params R N= 3200
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Gaussian Version C N= 2
ES64L-G16RevC.01
ES64L-G16RevC.01

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