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EOM-CCSD triplet excitations

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This commit is contained in:
EnzoMonino 2020-12-01 14:02:17 +01:00
parent 81bff69d87
commit a4dd654848
10 changed files with 0 additions and 450 deletions
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45
output/eom_ucssd_eighth_triplet_excitation
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@ -1,89 +1,44 @@
27.6846
27.3811 27.3811
26.6054
26.4027 26.4027
25.6113
25.4533 25.4533
24.0573
23.8525 23.8525
22.5964
22.3141 22.3141
21.3188
20.9351 20.9351
20.2243
19.6581 19.6581
19.2876
19.4843 19.4843
18.4862
19.4073 19.4073
18.2562
19.4172 19.4172
18.2642
19.5056 19.5056
18.3391
19.5840 19.5840
18.4700
19.0636 19.0636
18.6427
18.6681 18.6681
18.8412
18.3771 18.3771
19.0499
18.1681 18.1681
19.2550
18.0136 18.0136
19.4459
17.8839 17.8839
19.6153
17.7601 17.7601
19.7589
17.6428 17.6428
19.8754
17.5453 17.5453
19.9655
17.4801 17.4801
20.0313
17.4537 17.4537
20.0758
17.4664 17.4664
20.1025
17.5156 17.5156
20.1149
17.5963 17.5963
20.1160
17.7029 17.7029
20.1089
17.8289 17.8289
20.0959
17.9675 17.9675
20.0790
18.1117 18.1117
20.0598
18.2555 18.2555
20.0395
18.3938 18.3938
20.0189
18.5229 18.5229
19.9986
18.6407 18.6407
19.9791
18.7465 18.7465
19.9607
18.8408 18.8408
19.9435
18.9246 18.9246
19.9275
18.9997 18.9997
19.9129
19.0679 19.0679
19.8995
19.1308 19.1308
19.8874
19.1898 19.1898
19.8765
19.2460 19.2460
19.8667
19.3004 19.3004
19.8579
19.3533 19.3533
19.8501

45
output/eom_ucssd_fifth_triplet_excitation
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@ -1,89 +1,44 @@
22.8892
23.5112 23.5112
21.7867
22.4640 22.4640
20.8683
21.5967 21.5967
20.0350
20.4716 20.4716
18.7913
19.2943 19.2943
17.7514
18.3320 18.3320
16.8827
17.5513 17.5513
16.1506
16.9157 16.9157
15.5289
16.0769 16.0769
15.0989
15.6505 15.6505
14.9500
15.4457 15.4457
14.8306
15.3091 15.3091
14.7312
15.1480 15.1480
14.6442
14.9762 14.9762
14.5668
14.8422 14.8422
14.5000
14.6937 14.6937
14.4419
14.5869 14.5869
14.3839
14.5303 14.5303
14.3115
14.5102 14.5102
14.2113
14.5066 14.5066
14.0788
14.4568 14.4568
13.9196
14.4005 14.4005
13.7444
14.3381 14.3381
13.5638
14.2720 14.2720
13.3864
14.2059 14.2059
13.2182
14.1428 14.1428
13.0629
14.0853 14.0853
12.9228
14.0346 14.0346
12.7992
13.9915 13.9915
12.6926
13.9561 13.9561
12.6030
13.9281 13.9281
12.5301
13.9069 13.9069
12.4734
13.8919 13.8919
12.4319
13.8821 13.8821
12.4047
13.8769 13.8769
12.3904
13.8753 13.8753
12.3877
13.8766 13.8766
12.3950
13.8800 13.8800
12.4107
13.8847 13.8847
12.4332
13.8903 13.8903
12.4609
13.8962 13.8962
12.4924
13.9020 13.9020
12.5263
13.9076 13.9076
12.5613
13.9126 13.9126
12.5966

45
output/eom_ucssd_first_triplet_excitation
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@ -1,89 +1,44 @@
13.9868
14.3599 14.3599
12.3097
12.8068 12.8068
10.6867
11.2939 11.2939
9.1380
9.8437 9.8437
7.6843
8.4807 8.4807
6.3417
7.2256 7.2256
5.1183
6.0912 6.0912
4.0147
5.0824 5.0824
3.0258
4.1979 4.1979
2.1433
3.4320 3.4320
1.3570
2.7769 2.7769
0.6568
2.2236 2.2236
0.0329
1.7621 1.7621
-0.5240
1.3824 1.3824
-1.0220
1.0741 1.0741
-1.4686
0.8271 0.8271
-1.8700
0.6316 0.6316
-2.2317
0.4788 0.4788
-2.5587
0.3607 0.3607
-2.8550
0.2701 0.2701
-3.1243
0.2014 0.2014
-3.3697
0.1495 0.1495
-3.5939
0.1106 0.1106
-3.7994
0.0816 0.0816
-3.9881
0.0600 0.0600
-4.1620
0.0440 0.0440
-4.3224
0.0322 0.0322
-4.4707
0.0235 0.0235
-4.6081
0.0171 0.0171
-4.7355
0.0125 0.0125
-4.8539
0.0090 0.0090
-4.9639
0.0066 0.0066
-5.0663
0.0048 0.0048
-5.1616
0.0034 0.0034
-5.2505
0.0025 0.0025
-5.3333
0.0018 0.0018
-5.4105
0.0013 0.0013
-5.4825
0.0009 0.0009
-5.5497
0.0007 0.0007
-5.6124
0.0005 0.0005
-5.6710
0.0004 0.0004
-5.7256
0.0003 0.0003
-5.7767
0.0002 0.0002
-5.8245
0.0001 0.0001
-5.8691

45
output/eom_ucssd_fourth_triplet_excitation
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@ -1,89 +1,44 @@
18.6829
18.3612 18.3612
17.9563
17.7122 17.7122
17.3435
17.1698 17.1698
16.8281
16.7178 16.7178
16.4002
16.3432 16.3432
16.0473
16.0256 16.0256
15.7523
15.7275 15.7275
15.4998
15.3533 15.3533
15.2822
14.5978 14.5978
14.9980
13.5170 13.5170
14.5425
13.5335 13.5335
14.1500
13.5894 13.5894
13.8108
13.6732 13.6732
13.5182
13.7740 13.7740
13.2667
13.8835 13.8835
13.0520
13.9951 13.9951
12.8691
14.0995 14.0995
12.7129
14.1838 14.1838
12.5787
14.2360 14.2360
12.4625
14.2513 14.2513
12.3618
14.2341 14.2341
12.2757
14.1942 14.1942
12.2041
14.1419 14.1419
12.1472
14.0856 14.0856
12.1050
14.0309 14.0309
12.0762
13.9812 13.9812
12.0583
13.9384 13.9384
12.0475
13.9031 13.9031
12.0392
13.8755 13.8755
12.0289
13.8550 13.8550
12.0123
13.8410 13.8410
11.9867
13.8327 13.8327
11.9505
13.8293 13.8293
11.9035
13.8300 13.8300
11.8467
13.8338 13.8338
11.7814
13.8401 13.8401
11.7099
13.8481 13.8481
11.6340
13.8571 13.8571
11.5559
13.8665 13.8665
11.4773
13.8760 13.8760
11.3997
13.8850 13.8850
11.3244
13.8934 13.8934
11.2524
13.9010 13.9010
11.1843
13.9076 13.9076
11.1207

45
output/eom_ucssd_ninth_triplet_excitation
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@ -1,89 +1,44 @@
27.6846
27.3811 27.3811
26.6054
26.4027 26.4027
25.6650
25.5469 25.5469
24.8577
24.8094 24.8094
24.1757
23.8023 23.8023
23.6096
21.2169 21.2169
23.1478
19.7244 19.7244
22.7779
19.4843 19.4843
22.4892
19.4073 19.4073
22.2747
19.4172 19.4172
22.0489
19.5056 19.5056
20.8979
19.6626 19.6626
19.8513
19.8738 19.8738
18.9237
19.4927 19.4927
18.8412
18.9903 18.9903
19.0499
18.5881 18.5881
19.2550
18.2655 18.2655
19.4459
18.0111 18.0111
19.6153
17.8192 17.8192
19.7589
17.6835 17.6835
19.8754
17.5962 17.5962
19.9655
17.5502 17.5502
20.0313
17.5399 17.5399
20.0758
17.5619 17.5619
20.1025
17.6130 17.6130
20.1149
17.6905 17.6905
20.1160
17.7905 17.7905
20.1089
17.9083 17.9083
20.0959
18.0382 18.0382
20.0790
18.1741 18.1741
20.0598
18.3103 18.3103
20.0395
18.4420 18.4420
20.0189
18.5652 18.5652
19.9986
18.6779 18.6779
19.9791
18.7790 18.7790
19.9607
18.8690 18.8690
19.9435
18.9489 18.9489
19.9275
19.0204 19.0204
19.9129
19.0853 19.0853
19.8995
19.1451 19.1451
19.8874
19.2015 19.2015
19.8765
19.2555 19.2555
19.8667
19.3079 19.3079
19.8579
19.3592 19.3592
19.8501

45
output/eom_ucssd_second_triplet_excitation
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@ -1,89 +1,44 @@
15.6828
15.9564 15.9564
14.9250
14.8618 14.8618
14.0316
13.8665 13.8665
13.0665
12.9664 12.9664
12.1862
12.1563 12.1563
11.3841
11.4299 11.4299
10.6541
10.7820 10.7820
9.9913
10.2094 10.2094
9.3922
9.7103 9.7103
8.8538
9.2836 9.2836
8.3727
8.9277 8.9277
7.9452
8.6405 8.6405
7.5675
8.4186 8.4186
7.2354
8.2575 8.2575
6.9449
8.1520 8.1520
6.6919
8.0958 8.0958
6.4724
8.0820 8.0820
6.2828
8.1033 8.1033
6.1194
8.1526 8.1526
5.9790
8.2235 8.2235
5.8587
8.3107 8.3107
5.7559
8.4098 8.4098
5.6684
8.5175 8.5175
5.5943
8.6311 8.6311
5.5319
8.7487 8.7487
5.4797
8.8684 8.8684
5.4363
8.9890 8.9890
5.4005
9.1094 9.1094
5.3713
9.2287 9.2287
5.3476
9.3461 9.3461
5.3287
9.4612 9.4612
5.3138
9.5733 9.5733
5.3023
9.6823 9.6823
5.2938
9.7877 9.7877
5.2878
9.8895 9.8895
5.2840
9.9874 9.9874
5.2822
10.0814 10.0814
5.2820
10.1715 10.1715
5.2833
10.2576 10.2576
5.2860
10.3399 10.3399
5.2900
10.4185 10.4185
5.2952
10.4934 10.4934
5.3014
10.5648 10.5648
5.3086
10.6328 10.6328
5.3168

45
output/eom_ucssd_seventh_triplet_excitation
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@ -1,89 +1,44 @@
24.7008
24.9718 24.9718
23.0622
23.3894 23.3894
21.4760
21.8557 21.8557
20.1175
20.8963 20.8963
19.5181
20.3493 20.3493
19.0544
19.9415 19.9415
18.7106
19.6581 19.6581
18.4711
18.6705 18.6705
18.3227
17.7641 17.7641
18.2562
16.9967 16.9967
18.2642
16.3586 16.3586
18.3391
15.8386 15.8386
18.4700
15.4241 15.4241
18.6427
15.1049 15.1049
18.1333
15.0210 15.0210
17.5031
14.9516 14.9516
17.0603
14.8992 14.8992
16.8310
14.8618 14.8618
16.8253
14.8328 14.8328
17.0211
14.8042 14.8042
17.3636
14.7697 14.7697
17.7838
14.7264 14.7264
18.2186
14.6748 14.6748
18.6229
14.6172 14.6172
18.9712
14.5566 14.5566
19.2538
14.4955 14.4955
19.4722
14.4357 14.4357
19.6333
14.3786 14.3786
19.7466
14.3289 14.3289
19.8218
14.2856 14.2856
19.8680
14.2432 14.2432
19.8930
14.2027 14.2027
19.9030
14.1648 14.1648
19.9030
14.1300 14.1300
19.8967
14.0987 14.0987
19.8869
14.0709 14.0709
19.8755
14.0466 14.0466
19.8636
14.0258 14.0258
19.8522
14.0082 14.0082
19.8415
13.9934 13.9934
19.8319
13.9812 13.9812
19.8234
13.9713 13.9713
19.8159
13.9633 13.9633
19.8095
13.9569 13.9569
19.8040

45
output/eom_ucssd_sixth_triplet_excitation
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@ -1,89 +1,44 @@
22.8892
23.5112 23.5112
21.7867
22.4640 22.4640
20.8683
21.5967 21.5967
20.1175
20.8963 20.8963
19.5181
20.3493 20.3493
19.0544
19.9415 19.9415
18.7106
18.9916 18.9916
18.4711
17.1871 17.1871
18.3227
16.3981 16.3981
17.8012
15.9778 15.9778
17.2155
15.6382 15.6382
16.7144
15.3655 15.3655
16.2858
15.2003 15.2003
15.9202
15.1025 15.1025
15.6105
14.8623 14.8623
15.3498
14.7394 14.7394
15.1316
14.6616 14.6616
14.9487
14.6019 14.6019
14.7947
14.5529 14.5529
14.6642
14.5113 14.5113
14.5540
14.5197 14.5197
14.4626
14.5249 14.5249
14.3895
14.5212 14.5212
14.3352
14.5069 14.5069
14.2996
14.4828 14.4828
14.2816
14.4508 14.4508
14.2786
14.4131 14.4131
14.2868
14.3719 14.3719
14.3013
14.3248 14.3248
14.3168
14.2749 14.2749
14.3286
14.2289 14.2289
14.3333
14.1869 14.1869
14.3284
14.1490 14.1490
14.3131
14.1151 14.1151
14.2878
14.0852 14.0852
14.2534
14.0590 14.0590
14.2117
14.0365 14.0365
14.1645
14.0172 14.0172
14.1135
14.0011 14.0011
14.0605
13.9876 13.9876
14.0070
13.9766 13.9766
13.9542
13.9676 13.9676
13.9030
13.9604 13.9604
13.8542
13.9546 13.9546
13.8084

45
output/eom_ucssd_tenth_triplet_excitation
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@ -1,89 +1,44 @@
28.4742
28.2579 28.2579
27.1239
26.9647 26.9647
25.6650
25.5469 25.5469
24.8577
24.8094 24.8094
24.1757
24.1842 24.1842
23.6096
23.6620 23.6620
23.1478
23.2314 23.2314
22.7779
22.8803 22.8803
22.4892
22.1134 22.1134
22.2747
21.0876 21.0876
22.1311
20.2512 20.2512
22.0551
19.6626 19.6626
22.0401
19.8738 19.8738
22.0760
20.1207 20.1207
21.6873
20.1799 20.1799
21.0602
19.7847 19.7847
20.5965
19.5916 19.5916
20.3170
19.6064 19.6064
20.2319
19.8135 19.8135
20.3295
20.1739 20.1739
20.5713
20.6279 20.6279
20.9004
21.1070 21.1070
20.8972
21.1407 21.1407
20.7428
20.9779 20.9779
20.6140
20.8735 20.8735
20.5067
20.8212 20.8212
20.4170
20.8144 20.8144
20.3419
20.8452 20.8452
20.2783
20.9053 20.9053
20.2242
20.9855 20.9855
20.1776
21.0769 21.0769
20.1371
21.1718 21.1718
20.1015
21.2633 21.2633
20.0700
21.3468 21.3468
20.0420
21.4194 21.4194
20.0169
21.6757 21.6757
19.9943
21.6789 21.6789
19.9740
21.6817 21.6817
19.9509
21.6844 21.6844
19.9274
21.6868 21.6868
19.9086
21.6869 21.6869
19.8931
21.6810 21.6810
19.8802
21.6778 21.6778
19.8694
21.6614 21.6614
19.8601

45
output/eom_ucssd_third_triplet_excitation
View File

@ -1,89 +1,44 @@
16.2440
16.2776 16.2776
15.0882
15.5939 15.5939
14.2930
15.0307 15.0307
13.7722
14.5768 14.5768
13.3493
14.2221 14.2221
13.0104
13.9548 13.9548
12.7402
13.7607 13.7607
12.5246
13.6275 13.6275
12.3542
13.5473 13.5473
12.2248
13.4452 13.4452
12.1332
12.3315 12.3315
12.0733
11.3801 11.3801
12.0358
10.6003 10.6003
12.0125
9.9797 9.9797
11.9978
9.5005 9.5005
11.9862
9.1437 9.1437
11.9661
8.8905 8.8905
11.9186
8.7230 8.7230
11.8252
8.6247 8.6247
11.6800
8.5816 8.5816
11.4938
8.5812 8.5812
11.2852
8.6136 8.6136
11.0711
8.6706 8.6706
10.8637
8.7459 8.7459
10.6705
8.8344 8.8344
10.4954
8.9321 8.9321
10.3404
9.0362 9.0362
10.2061
9.1441 9.1441
10.0921
9.2539 9.2539
9.9979
9.3644 9.3644
9.9222
9.4742 9.4742
9.8641
9.5825 9.5825
9.8221
9.6886 9.6886
9.7949
9.7920 9.7920
9.7811
9.8923 9.8923
9.7791
9.9891 9.9891
9.7874
10.0824 10.0824
9.8044
10.1721 10.1721
9.8284
10.2579 10.2579
9.8580
10.3400 10.3400
9.8916
10.4185 10.4185
9.9280
10.4934 10.4934
9.9658
10.5649 10.5649
10.0041
10.6329 10.6329
10.0419