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BSE and SF-BSE excitation energies cc-pVQZ

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This commit is contained in:
EnzoMonino 2020-12-03 18:55:04 +01:00
parent 0072f6bdba
commit 7a8ccea3b8
21 changed files with 1420 additions and 1071 deletions
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122
output/bse_eighth_excitation
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28.104504
27.103835
26.001067
24.490287
23.059121
21.805902
20.733113
19.815713
19.236909
19.459776
19.750007
20.073903
20.404379
20.719661
21.003667
21.246889
21.446442
21.604633
21.726710
21.818852
21.887032
21.936661
21.972494
21.998493
22.017739
22.032446
22.044111
22.053699
22.061824
22.068863
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22.080568
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22.093954
22.097585
22.100880
22.103876
22.106605
22.109096
22.111375
22.113463
22.115379
22.117141
22.118763
22.120259
22.121641
22.122920
22.124105
22.125204
22.126225
22.321993
21.382116
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20.571496
20.571496
19.873241
19.873241
19.270758
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18.748326
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18.295028
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17.839636
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16.864123
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16.246453
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15.923683
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15.994383
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16.145149
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16.306395
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16.498966
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16.627377
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16.633204
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16.640046
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16.646670
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16.532052
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16.376855
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16.377229
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16.407680
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16.431739
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16.450529
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16.465153
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16.476610
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16.485730
16.485730
16.493155
16.493155
16.499352
16.499352
16.504644
16.504644
16.509256

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output/bse_fifth_excitation
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23.392657
22.359291
21.490887
20.275114
19.008742
17.951784
17.076574
16.346680
16.362830
16.474384
16.673516
16.939711
17.247319
17.577762
17.917309
18.261914
18.602492
18.919135
19.176762
19.303773
19.305614
19.286232
19.275725
19.294152
19.340861
19.418589
19.524947
19.657533
19.810349
19.977039
20.151242
20.327160
20.499890
20.665591
20.821541
20.966087
21.098506
21.218825
21.327633
21.425886
21.514770
21.595541
21.669434
21.737582
21.800959
21.860342
21.916281
21.969017
22.018201
22.061650
22.091861
19.245772
18.209609
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17.330368
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16.588851
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14.657456
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16.002020
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16.092284
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15.906823
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15.841378
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15.960583
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16.026501

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output/bse_first_excitation
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14.357388
12.840868
11.368440
9.955966
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7.373723
6.226553
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7.434154
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8.419930
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9.443358
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10.818450
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10.988472
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11.143255
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11.634290
11.684183
14.341586
12.839047
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11.386414
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9.991937
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8.664235
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7.421610
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6.277424
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5.235828
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5.182132
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5.430799
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5.753084
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6.104328
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6.455803
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6.792024
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7.105186
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7.392386
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7.654282
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8.110581
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8.310303
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8.494407
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8.665348
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8.825175
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9.118012
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10.179446
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10.280592
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10.378737

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output/bse_fourth_excitation
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19.013399
18.373494
17.831678
17.374787
16.994858
16.680091
16.413617
16.180912
15.603981
15.287355
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14.861804
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14.842011
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14.810880
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13.034792
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13.009723

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output/bse_ninth_excitation
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28.104504
27.103835
26.222241
25.458190
24.806870
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23.807895
23.438266
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output/bse_second_excitation
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16.205222
15.326925
14.361373
13.479102
12.674458
11.941406
11.275615
10.674564
9.589471
8.814707
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8.095343
7.988922
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8.033603
8.127729
8.246364
8.378966
8.518409
8.660551
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8.946236
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9.225498
9.361299
9.494232
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10.223529
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10.438195
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15.535266
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14.107831
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13.236480
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12.444179
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11.722369
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10.077396
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10.181124
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10.282053
10.282053
10.380091

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output/bse_seventh_excitation
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24.954238
23.341571
21.743950
20.775376
20.199404
19.748589
19.407899
19.162688
19.236909
19.459776
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20.719661
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21.246889
21.446442
21.416915
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22.115379
22.117141
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22.121641
22.122920
22.124105
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22.126225
22.321993
21.249194
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19.730951
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18.415130
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17.285029
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16.330053
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15.535744
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14.870477
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14.679622
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14.706249
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15.029193
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16.493155
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16.499352
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16.504644
16.504644
16.509256

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output/bse_sixth_excitation
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23.392657
22.359291
21.490887
20.775376
20.199404
19.748589
19.407899
19.162688
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18.126034
17.805314
17.704212
17.752709
17.902416
18.120975
18.387777
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19.199734
19.340646
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19.467025
19.512478
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19.807501
19.950748
20.107435
20.271374
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20.599196
20.754582
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21.035315
21.158548
21.270308
21.371280
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21.545211
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21.754696
21.815260
21.872576
21.927201
21.979516
22.029737
22.077837
22.123097
19.245772
18.209609
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17.330368
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16.588851
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15.966304
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15.449510
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15.013981
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16.002020
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16.086996
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16.128529
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16.177464
16.177464
16.231034

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output/bse_tenth_excitation
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28.701278
27.446669
26.222241
25.458190
24.806870
24.260247
23.807895
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22.503041
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22.321319
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22.192356
22.188881
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22.180294
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22.168780
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25.822425
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23.131806
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21.810598
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18.645184
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17.904911
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16.979570
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16.635768
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16.630777
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16.626078
16.626078
16.621723

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output/bse_third_excitation
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16.381867
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14.459871
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51
output/seq
View File

@ -1,51 +0,0 @@
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1.1
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5.5

122
output/sf_bse_eighth_excitation
View File

@ -1,51 +1,71 @@
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122
output/sf_bse_fifth_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_first_excitation
View File

@ -1,51 +1,71 @@
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122
output/sf_bse_fourth_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_ninth_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_second_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_seventh_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_sixth_excitation
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@ -1,51 +1,71 @@
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122
output/sf_bse_tenth_excitation
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@ -1,51 +1,71 @@
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