eom-ccsd excitations

2020-11-25 17:50:00 +01:00 · 2020-11-25 17:50:00 +01:00 · a288dc4304
commit a288dc4304
parent 3b73b16075
10 changed files with 510 additions and 0 deletions
--- a/output/eom_cssd_eighth_excitation
+++ b/output/eom_cssd_eighth_excitation
@ -0,0 +1,51 @@
+37.2835
+35.9570
+34.4557
+32.8184
+31.1621
+29.5913
+28.1669
+26.9138
+25.8357
+24.9263
+24.1746
+23.5662
+23.0841
+22.7090
+22.3782
+22.1660
+22.0415
+21.9900
+21.9815
+21.9677
+21.7221
+21.6908
+21.6701
+21.6573
+21.6501
+21.6471
+21.6468
+21.6483
+21.6510
+21.6544
+21.6581
+21.6619
+21.6657
+21.6693
+21.6727
+21.6760
+21.7030
+21.7299
+21.7483
+21.7580
+21.7555
+21.7533
+21.7513
+21.7495
+21.7478
+21.7463
+21.7449
+21.7436
+21.7424
+21.7412
+21.7402
--- a/output/eom_cssd_fifth_excitation
+++ b/output/eom_cssd_fifth_excitation
@ -0,0 +1,51 @@
+28.2579
+26.9647
+25.5469
+24.8094
+24.1842
+23.6620
+23.2314
+22.8803
+22.5982
+22.3777
+22.2144
+22.1033
+22.0368
+21.8933
+21.7901
+21.7881
+21.8861
+21.9206
+21.7829
+21.5660
+21.3832
+21.2381
+21.1290
+20.9779
+20.8735
+20.8212
+20.8144
+20.8452
+20.9053
+20.9855
+21.0769
+21.1718
+21.2633
+21.3468
+21.4194
+21.4798
+21.5284
+21.5663
+21.5952
+21.6170
+21.6332
+21.6453
+21.6544
+21.6614
+21.6669
+21.6713
+21.6750
+21.6781
+21.6808
+21.6832
+21.6854
--- a/output/eom_cssd_first_excitation
+++ b/output/eom_cssd_first_excitation
@ -0,0 +1,51 @@
+15.9564
+14.8618
+13.8665
+12.9664
+12.1563
+11.4299
+10.7820
+10.2094
+9.7103
+9.2836
+8.9277
+8.6405
+8.4186
+8.2575
+8.1520
+8.0958
+8.0820
+8.1033
+8.1526
+8.2235
+8.3107
+8.4098
+8.5175
+8.6311
+8.7487
+8.8684
+8.9890
+9.1094
+9.2287
+9.3461
+9.4612
+9.5733
+9.6823
+9.7877
+9.8895
+9.9874
+10.0814
+10.1715
+10.2576
+10.3400
+10.4185
+10.4934
+10.5648
+10.6328
+10.6978
+10.7597
+10.8189
+10.8755
+10.9296
+10.9815
+11.0312
--- a/output/eom_cssd_fourth_excitation
+++ b/output/eom_cssd_fourth_excitation
@ -0,0 +1,51 @@
+27.3811
+26.4027
+25.5469
+24.8094
+23.8023
+21.2169
+19.7244
+18.6705
+17.7641
+16.9967
+16.3586
+15.8386
+15.4241
+15.1049
+15.0210
+14.9516
+14.8992
+14.8618
+14.8328
+14.8042
+14.7697
+14.7264
+14.6748
+14.6172
+14.5566
+14.4955
+14.4357
+14.3786
+14.3289
+14.2856
+14.2432
+14.2027
+14.1648
+14.1300
+14.0987
+14.0709
+14.0466
+14.0258
+14.0082
+13.9934
+13.9812
+13.9713
+13.9633
+13.9569
+13.9519
+13.9479
+13.9449
+13.9425
+13.9408
+13.9394
+13.9384
--- a/output/eom_cssd_ninth_excitation
+++ b/output/eom_cssd_ninth_excitation
@ -0,0 +1,51 @@
+40.2571
+38.0079
+34.9387
+32.8184
+31.1621
+29.5913
+28.1669
+26.9138
+25.8357
+24.9263
+24.1746
+23.5662
+23.0841
+22.7090
+22.4217
+22.2043
+22.0415
+21.9900
+21.9815
+21.9677
+21.9499
+21.9299
+21.9095
+21.8897
+21.8713
+21.8547
+21.8400
+21.8272
+21.8161
+21.8066
+21.7983
+21.7912
+21.7850
+21.7796
+21.7748
+21.7706
+21.7669
+21.7636
+21.7606
+21.7580
+21.7555
+21.7533
+21.7513
+21.7495
+21.7478
+21.7463
+21.7449
+21.7436
+21.7424
+21.7412
+21.7402
--- a/output/eom_cssd_second_excitation
+++ b/output/eom_cssd_second_excitation
@ -0,0 +1,51 @@
+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
--- a/output/eom_cssd_seventh_excitation
+++ b/output/eom_cssd_seventh_excitation
@ -0,0 +1,51 @@
+37.2835
+35.9570
+34.4557
+32.2738
+29.9949
+28.0993
+26.5512
+25.2969
+24.2890
+23.4922
+22.8789
+22.4234
+22.1011
+22.0041
+21.9930
+21.9922
+21.9929
+21.9837
+21.8318
+21.7676
+21.7221
+21.6908
+21.6701
+21.6573
+21.6501
+21.6471
+21.6468
+21.6483
+21.6510
+21.6544
+21.6581
+21.6619
+21.6657
+21.6693
+21.6727
+21.6760
+21.6790
+21.6818
+21.6844
+21.6868
+21.6890
+21.6911
+21.6930
+21.6947
+21.6963
+21.6978
+21.6992
+21.7005
+21.7017
+21.7028
+21.7038
--- a/output/eom_cssd_sixth_excitation
+++ b/output/eom_cssd_sixth_excitation
@ -0,0 +1,51 @@
+36.6913
+33.4491
+29.9892
+26.7359
+24.1842
+23.6620
+23.2314
+22.8803
+22.5982
+22.3777
+22.2144
+22.1033
+22.0368
+22.0041
+21.9930
+21.9922
+21.9929
+21.9206
+21.8318
+21.7676
+21.6673
+21.3682
+21.1407
+21.0548
+21.0143
+21.0061
+21.0277
+21.0749
+21.1421
+21.2230
+21.3106
+21.3986
+21.4813
+21.5547
+21.6164
+21.6657
+21.6790
+21.6818
+21.6844
+21.6868
+21.6890
+21.6911
+21.6930
+21.6947
+21.6963
+21.6978
+21.6992
+21.7005
+21.7017
+21.7028
+21.7038
--- a/output/eom_cssd_tenth_excitation
+++ b/output/eom_cssd_tenth_excitation
@ -0,0 +1,51 @@
+41.5062
+38.0752
+36.4093
+34.8063
+33.1566
+31.4728
+29.8150
+28.2594
+26.8664
+25.6659
+24.6633
+23.8491
+23.2074
+22.7216
+22.4217
+22.2043
+22.0655
+22.0772
+22.3122
+22.0425
+21.9499
+21.9299
+21.9095
+21.8897
+21.8713
+21.8547
+21.8400
+21.8272
+21.8161
+21.8066
+21.7983
+21.7912
+21.7850
+21.7796
+21.7748
+21.7706
+21.7669
+21.7636
+21.7606
+21.7600
+21.7669
+21.7704
+21.7716
+21.7714
+21.7702
+21.7684
+21.7665
+21.7644
+21.7623
+21.7602
+21.7582
--- a/output/eom_cssd_third_excitation
+++ b/output/eom_cssd_third_excitation
@ -0,0 +1,51 @@
+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