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second and third excitation EOM-CCSD

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This commit is contained in:
EnzoMonino 2020-11-23 14:09:21 +01:00
parent cd1835d71c
commit d8f1a5f433
2 changed files with 102 additions and 0 deletions
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51
output/h2_eom_cssd_second_excitation.txt Normal file
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18.3612
17.7122
17.1698
16.7178
16.3432
16.0256
15.7275
15.3533
14.5978
13.4452
12.3315
11.3801
10.6003
9.9797
9.5005
9.1437
8.8905
8.7230
8.6247
8.5816
8.5812
8.6136
8.6706
8.7459
8.8344
8.9321
9.0362
9.1441
9.2539
9.3644
9.4742
9.5825
9.6886
9.7920
9.8923
9.9891
10.0824
10.1721
10.2579
10.3401
10.4185
10.4934
10.5649
10.6329
10.6979
10.7598
10.8190
10.8755
10.9297
10.9815
11.0312

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27.3811
26.4027
25.4533
23.8525
22.3141
20.9351
18.9916
17.1871
16.0769
15.6505
15.4457
15.3091
15.2003
15.1025
14.8623
14.6937
14.5869
14.5303
14.5102
14.5113
14.5197
14.5249
14.5212
14.5069
14.4828
14.4508
14.4131
14.3719
14.3248
14.2749
14.2289
14.1869
14.1490
14.1151
14.0852
14.0590
14.0365
14.0172
14.0011
13.9876
13.9766
13.9676
13.9604
13.9546
13.9501
13.9466
13.9439
13.9418
13.9402
13.9390
13.9381