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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
-0.5240
-1.0220
-1.4686
-1.8700
-2.2317
-2.5587
-2.8550
-3.1243
-3.3697
-3.5939
-3.7994
-3.9881
-4.1620
-4.3224
-4.4707
-4.6081
-4.7355
-4.8539
-4.9639
-5.0663
-5.1616
-5.2505
-5.3333
-5.4105
-5.4825
-5.5497
-5.6124
-5.6710
-5.7256
-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 -13.1840
12.3097 -11.7831
10.6867 -10.4025
9.1380 -9.0624
7.6843 -7.7905
6.3417 -6.6129
5.1183 -5.5473
4.0147 -4.6021
3.0258 -3.7780
2.1433 -3.0700
1.3570 -2.4699
0.6568 -1.9680
0.0329 -1.5536
-0.5240 -1.2157
-1.0220 -0.9435
-1.4686 -0.7269
-1.8700 -0.5562
-2.2317 -0.4230
-2.5587 -0.3201
-2.8550 -0.2410
-3.1243 -0.1807
-3.3697 -0.1350
-3.5939 -0.1005
-3.7994 -0.0746
-3.9881 -0.0552
-4.1620 -0.0407
-4.3224 -0.0299
-4.4707 -0.0220
-4.6081 -0.0161
-4.7355 -0.0117
-4.8539 -0.0086
-4.9639 -0.0062
-5.0663 -0.0045
-5.1616 -0.0033
-5.2505 -0.0024
-5.3333 -0.0017
-5.4105 -0.0013
-5.4825 -0.0009
-5.5497 -0.0007
-5.6124 -0.0005
-5.6710 -0.0003
-5.7256 -0.0003
-5.7767 -0.0002
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-5.8691 -0.0001
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-5.9502 -0.0001
-5.9869 -0.0000
-6.0215 -0.0000
-6.0539 -0.0000
-6.0845 -0.0000