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CIS and sf-CIS results

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This commit is contained in:
EnzoMonino 2020-11-23 12:46:04 +01:00
parent 012a41b200
commit 897c9a45d9
2 changed files with 102 additions and 51 deletions
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51
output/h2_qchem_first_excitation_cis.txt Normal file
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@ -0,0 +1,51 @@
13.9868
12.3097
10.6867
9.1380
7.6843
6.3417
5.1183
4.0147
3.0258
2.1433
1.3570
0.6568
0.0329
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-3.5939
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-4.7355
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-5.7767
-5.8245
-5.8691
-5.9110
-5.9502
-5.9869
-6.0215
-6.0539
-6.0845

102
output/h2_qchem_first_excitation_sf_cis.txt
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@ -1,51 +1,51 @@
13.9868
12.3097
10.6867
9.1380
7.6843
6.3417
5.1183
4.0147
3.0258
2.1433
1.3570
0.6568
0.0329
-0.5240
-1.0220
-1.4686
-1.8700
-2.2317
-2.5587
-2.8550
-3.1243
-3.3697
-3.5939
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-4.3224
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