H2 sf-td-b3lyp results

2021-01-20 08:44:17 +01:00 · 2021-01-20 08:44:17 +01:00 · 05095381c5
commit 05095381c5
parent ecb8acd30d
15 changed files with 1065 additions and 0 deletions
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_11th_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_11th_excitation
@ -0,0 +1,71 @@
+25.3659
+24.9308
+23.8244
+22.7888
+21.8674
+21.4955
+21.5484
+21.5828
+21.7147
+21.8349
+21.9417
+22.0346
+22.1127
+22.1731
+22.2098
+22.2129
+22.0836
+21.8447
+21.7195
+21.6272
+21.5450
+21.4667
+21.3880
+21.3043
+21.2123
+21.1113
+21.0022
+20.8878
+20.7710
+20.6550
+20.5420
+20.4336
+20.3297
+20.2293
+20.1310
+20.0330
+19.9346
+19.8356
+19.7369
+19.8252
+19.9375
+20.0457
+20.1495
+20.2487
+20.3429
+20.4319
+20.5154
+20.5932
+20.6652
+20.7313
+20.7914
+20.8455
+20.8937
+20.9361
+20.9732
+21.0052
+21.0326
+21.0557
+21.0752
+21.0914
+21.1048
+21.1158
+21.1249
+21.1322
+21.1382
+21.1431
+21.1608
+21.1610
+21.1611
+21.1612
+21.1614
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_12th_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_12th_excitation
@ -0,0 +1,71 @@
+26.1031
+25.4734
+24.5692
+23.7397
+22.9840
+22.2996
+21.6828
+21.6153
+21.7147
+21.8349
+21.9417
+22.0346
+22.1127
+22.1731
+22.2098
+22.2129
+22.1720
+22.0871
+21.9730
+21.8471
+21.7213
+21.6020
+21.4919
+21.3924
+21.3038
+21.2259
+21.1581
+21.1000
+21.0508
+21.0101
+20.9771
+20.9515
+20.9327
+20.9202
+20.9136
+20.9122
+20.9155
+20.9229
+20.9338
+20.9052
+20.7207
+20.5486
+20.3909
+20.2498
+20.3429
+20.4319
+20.5154
+20.5932
+20.6652
+20.7313
+20.7914
+20.8455
+20.8937
+20.9361
+20.9732
+21.0052
+21.0326
+21.0557
+21.0752
+21.0914
+21.1048
+21.1158
+21.1249
+21.1602
+21.1604
+21.1606
+21.1608
+21.1610
+21.1611
+21.1612
+21.1614
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_13th_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_13th_excitation
@ -0,0 +1,71 @@
+26.4496
+25.9559
+26.5707
+27.2133
+27.8738
+27.3631
+26.7095
+26.1153
+25.5768
+25.0900
+24.6515
+24.2586
+23.9100
+23.4179
+22.9144
+22.4618
+22.1720
+22.0871
+21.9730
+21.8471
+21.7213
+21.6020
+21.4919
+21.3924
+21.3038
+21.2259
+21.1581
+21.1000
+21.0508
+21.0101
+20.9771
+20.9515
+20.9327
+20.9202
+20.9136
+20.9122
+20.9155
+20.9229
+20.9338
+20.9474
+20.9630
+20.9802
+20.9982
+21.0166
+21.0347
+21.0522
+21.0687
+21.0838
+21.0974
+21.1095
+21.1199
+21.1287
+21.1360
+21.1420
+21.1468
+21.1505
+21.1533
+21.1555
+21.1570
+21.1581
+21.1589
+21.1594
+21.1599
+21.1602
+21.1604
+21.1606
+21.1987
+21.2462
+21.2827
+21.3090
+21.3264
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_14th_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_14th_excitation
@ -0,0 +1,71 @@
+28.6938
+28.8096
+29.0462
+28.8613
+28.0795
+27.3631
+26.7095
+26.1153
+25.5768
+25.0900
+24.6515
+24.2586
+23.9100
+23.6063
+23.3513
+23.1522
+23.0164
+22.9411
+22.9090
+22.9004
+22.9023
+22.9076
+22.9127
+22.9162
+22.9173
+22.9155
+22.9107
+22.9029
+22.8922
+22.8788
+22.8632
+22.7294
+22.4620
+22.2093
+21.9690
+21.7390
+21.5179
+21.3049
+21.1004
+20.9474
+20.9630
+20.9802
+20.9982
+21.0166
+21.0347
+21.0522
+21.0687
+21.0838
+21.0974
+21.1095
+21.1199
+21.1287
+21.1360
+21.1420
+21.1468
+21.1505
+21.1533
+21.1555
+21.1570
+21.1581
+21.1589
+21.1594
+21.1599
+21.1698
+21.2341
+21.2869
+21.3284
+21.3591
+21.3797
+21.3915
+21.3955
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_15th_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_15th_excitation
@ -0,0 +1,71 @@
+31.6240
+30.6311
+29.7110
+28.8613
+28.0795
+28.5379
+28.4616
+27.5583
+26.7188
+25.9428
+25.2281
+24.5717
+23.9696
+23.6063
+23.3513
+23.1522
+23.0164
+22.9411
+22.9090
+22.9004
+22.9023
+22.9076
+22.9127
+22.9162
+22.9173
+22.9155
+22.9107
+22.9029
+22.8922
+22.8788
+22.8632
+22.8458
+22.8271
+22.8079
+22.7884
+22.7691
+22.7504
+22.7325
+22.7156
+22.6998
+22.6854
+22.6725
+22.6611
+22.6514
+22.6434
+22.6374
+22.6333
+22.6313
+22.6312
+22.6332
+22.6369
+22.6423
+22.6492
+22.6572
+22.6663
+22.6761
+22.6864
+22.6971
+22.7080
+22.7190
+22.7300
+22.7410
+22.7517
+22.7623
+22.7726
+22.7827
+22.7925
+22.8020
+22.8112
+22.8202
+22.8289
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_eighth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_eighth_excitation
@ -0,0 +1,71 @@
+20.5117
+20.7013
+20.8641
+21.0116
+21.1545
+20.7788
+19.9816
+19.2118
+18.4955
+17.8334
+17.2227
+16.6598
+16.1405
+15.6608
+15.4339
+15.6969
+15.9507
+16.1952
+16.4304
+16.6563
+16.8732
+17.0815
+17.2818
+17.4745
+17.6602
+17.8393
+18.0121
+18.1790
+18.3403
+18.4962
+18.4950
+18.3791
+18.2747
+18.1810
+18.0973
+18.0232
+17.9581
+17.9016
+17.8533
+17.8129
+17.7799
+17.7540
+17.7345
+17.7206
+17.7113
+17.7052
+17.7009
+17.6967
+17.6914
+17.6840
+17.6743
+17.6624
+17.6490
+17.6348
+17.6207
+17.6073
+17.5955
+17.5855
+17.5778
+17.5727
+17.5704
+17.5709
+17.5742
+17.5802
+17.5888
+17.5998
+17.6129
+17.6277
+17.6439
+17.6610
+17.6787
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_fifth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_fifth_excitation
@ -0,0 +1,71 @@
+11.2731
+11.5279
+11.8027
+12.0939
+12.3975
+12.7100
+13.0281
+13.3481
+13.6668
+13.9813
+14.2893
+14.5891
+14.8800
+14.9582
+15.0061
+14.8055
+14.4237
+14.0693
+13.7407
+13.4379
+13.1680
+13.0082
+13.1372
+13.3408
+13.5443
+13.7402
+13.9277
+14.1071
+14.2789
+14.4434
+14.6005
+14.7497
+14.8902
+15.0213
+15.1426
+15.2539
+15.3558
+15.4491
+15.5348
+15.6139
+15.6871
+15.7548
+15.8174
+15.8746
+15.9262
+15.9717
+16.0106
+16.0426
+16.0674
+16.0850
+16.0957
+16.1000
+16.0985
+16.0921
+16.0815
+16.0676
+16.0512
+16.0330
+16.0136
+15.9937
+15.9736
+15.9538
+15.9345
+15.9160
+15.8984
+15.8819
+15.8665
+15.8524
+15.8394
+15.8278
+15.8174
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_first_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_first_excitation
@ -0,0 +1,71 @@
+-6.7816
+-5.9875
+-5.2106
+-4.4548
+-3.7240
+-3.0218
+-2.3508
+-1.7131
+-1.1094
+-0.5401
+-0.0044
+0.4984
+0.9699
+1.4113
+1.8243
+2.2106
+2.5715
+2.9087
+3.2236
+3.5177
+3.7922
+4.0484
+4.2875
+4.5107
+4.7189
+4.9132
+5.0945
+5.2637
+5.4215
+5.5687
+5.7060
+5.8339
+5.9531
+6.0642
+6.1676
+6.2639
+6.3534
+6.4365
+6.5138
+6.5856
+6.6523
+6.7142
+6.7717
+6.8248
+6.8740
+6.9194
+6.9613
+7.0000
+7.0356
+7.0684
+7.0986
+7.1264
+7.1518
+7.1751
+7.1964
+7.2158
+7.2335
+7.2496
+7.2643
+7.2776
+7.2898
+7.3010
+7.3111
+7.3204
+7.3289
+7.3366
+7.3437
+7.3501
+7.3559
+7.3612
+7.3661
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_fourth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_fourth_excitation
@ -0,0 +1,71 @@
+11.2731
+11.5279
+11.6018
+11.3487
+11.1155
+10.8999
+10.6996
+10.5127
+10.3381
+10.1747
+10.0222
+9.8802
+10.1156
+10.4727
+10.8179
+11.1498
+11.4678
+11.7708
+12.0582
+12.3279
+12.5709
+12.7090
+12.5624
+12.3446
+12.1300
+11.9260
+11.7338
+11.5532
+11.3837
+11.2249
+11.0761
+10.9368
+10.8064
+10.6845
+10.5707
+10.4644
+10.3653
+10.2730
+10.1871
+10.1073
+10.0333
+9.9646
+9.9010
+9.8422
+9.7880
+9.7381
+9.6921
+9.6499
+9.6112
+9.5759
+9.5436
+9.5143
+9.4878
+9.4638
+9.4422
+9.4229
+9.4056
+9.3902
+9.3767
+9.3648
+9.3545
+9.3456
+9.3381
+9.3319
+9.3268
+9.3228
+9.3197
+9.3175
+9.3161
+9.3154
+9.3154
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_ninth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_ninth_excitation
@ -0,0 +1,71 @@
+20.5117
+20.7013
+20.8641
+21.0116
+21.1545
+21.2982
+21.4424
+21.1296
+20.6360
+20.1979
+19.8109
+19.4704
+19.1716
+18.9098
+18.6806
+18.4799
+18.3043
+18.1507
+18.0164
+17.8992
+17.7971
+17.7084
+17.6317
+17.5658
+17.6602
+17.8393
+18.0121
+18.1790
+18.3403
+18.4962
+18.6470
+18.7933
+18.9352
+19.0733
+19.2076
+19.3383
+19.4654
+19.5890
+19.7089
+19.6399
+19.5466
+19.4592
+19.3802
+19.3122
+19.2578
+19.2200
+19.2014
+19.2044
+19.2305
+19.2802
+19.3529
+19.4466
+19.5583
+19.6844
+19.8212
+19.9646
+20.1109
+20.2567
+20.3990
+20.5352
+20.6633
+20.7816
+20.8890
+20.9847
+21.0683
+21.1395
+21.1470
+21.1501
+21.1526
+21.1546
+21.1562
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_second_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_second_excitation
@ -0,0 +1,71 @@
+5.0786
+5.1989
+5.3247
+5.4572
+5.6000
+5.7529
+5.9129
+6.0769
+6.2419
+6.4054
+6.5654
+6.7198
+6.8668
+7.0046
+7.1319
+7.2476
+7.3509
+7.4414
+7.5186
+7.5827
+7.6338
+7.6724
+7.6996
+7.7164
+7.7244
+7.7251
+7.7199
+7.7104
+7.6977
+7.6828
+7.6665
+7.6495
+7.6322
+7.6151
+7.5983
+7.5820
+7.5664
+7.5516
+7.5376
+7.5246
+7.5124
+7.5011
+7.4907
+7.4812
+7.4725
+7.4645
+7.4573
+7.4507
+7.4447
+7.4394
+7.4346
+7.4303
+7.4265
+7.4231
+7.4202
+7.4175
+7.4152
+7.4131
+7.4113
+7.4097
+7.4084
+7.4073
+7.4064
+7.4057
+7.4052
+7.4049
+7.4047
+7.4046
+7.4046
+7.4047
+7.4048
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_seventh_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_seventh_excitation
@ -0,0 +1,71 @@
+14.6725
+14.7981
+14.8397
+14.8140
+14.7746
+14.7525
+14.7484
+14.7565
+14.7733
+14.7977
+14.8295
+14.8680
+14.9116
+15.1616
+15.4339
+15.6969
+15.9507
+16.1952
+16.4304
+16.6563
+16.8732
+17.0815
+17.2818
+17.4745
+17.5102
+17.4641
+17.4275
+17.3999
+17.3810
+17.3701
+17.3662
+17.3679
+17.3738
+17.3825
+17.3929
+17.4045
+17.4173
+17.4313
+17.4471
+17.4648
+17.4847
+17.5066
+17.5302
+17.5546
+17.5787
+17.6011
+17.6201
+17.6343
+17.6423
+17.6434
+17.6378
+17.6262
+17.6100
+17.5908
+17.5704
+17.5503
+17.5317
+17.5155
+17.5025
+17.4931
+17.4876
+17.4860
+17.4883
+17.4943
+17.5037
+17.5162
+17.5313
+17.5487
+17.5677
+17.5881
+17.6092
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_sixth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_sixth_excitation
@ -0,0 +1,71 @@
+12.1785
+11.8775
+11.8027
+12.0939
+12.3975
+12.7100
+13.0281
+13.3481
+13.6668
+13.9813
+14.2893
+14.5891
+14.8800
+15.1616
+15.2169
+15.0538
+15.1010
+15.1475
+15.1933
+15.2385
+15.2832
+15.3271
+15.3704
+15.4128
+15.4543
+15.4947
+15.5341
+15.5724
+15.6096
+15.6456
+15.6805
+15.7141
+15.7466
+15.7777
+15.8074
+15.8356
+15.8624
+15.8879
+15.9124
+15.9360
+15.9591
+15.9816
+16.0037
+16.0251
+16.0458
+16.0653
+16.0833
+16.0995
+16.1136
+16.1250
+16.1336
+16.1391
+16.1413
+16.1402
+16.1359
+16.1286
+16.1185
+16.1060
+16.0915
+16.0753
+16.0579
+16.0397
+16.0211
+16.0023
+15.9836
+15.9654
+15.9478
+15.9309
+15.9149
+15.9000
+15.8861
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_tenth_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_tenth_excitation
@ -0,0 +1,71 @@
+20.9034
+21.0133
+21.0968
+21.1709
+21.2108
+21.2982
+21.4424
+21.5828
+21.6623
+21.6925
+21.7171
+21.7437
+21.7703
+21.7872
+21.7835
+21.7472
+21.6519
+21.4335
+21.1212
+20.7996
+20.4939
+20.2092
+19.9460
+19.7037
+19.4810
+19.2770
+19.0903
+18.9198
+18.7644
+18.6231
+18.6470
+18.7933
+18.9352
+19.0733
+19.2076
+19.3383
+19.4654
+19.5890
+19.7089
+19.8252
+19.9375
+20.0457
+20.1495
+20.2487
+20.1277
+20.0267
+19.9493
+19.8973
+19.8722
+19.8742
+19.9025
+19.9551
+20.0289
+20.1201
+20.2245
+20.3378
+20.4560
+20.5754
+20.6928
+20.8053
+20.9108
+21.0075
+21.0941
+21.1322
+21.1382
+21.1431
+21.1470
+21.1501
+21.1526
+21.1546
+21.1562
--- a/output/H2/SF-TDDFT/sf_tddft_b3lyp_third_excitation
+++ b/output/H2/SF-TDDFT/sf_tddft_b3lyp_third_excitation
@ -0,0 +1,71 @@
+5.7032
+6.0119
+6.3405
+6.6893
+7.0555
+7.4343
+7.8209
+8.2109
+8.6010
+8.9887
+9.3718
+9.7480
+9.7488
+9.6279
+9.5176
+9.4179
+9.3291
+9.2513
+9.1847
+9.1291
+9.0844
+9.0501
+9.0256
+9.0096
+9.0011
+8.9986
+9.0008
+9.0066
+9.0147
+9.0245
+9.0353
+9.0464
+9.0577
+9.0688
+9.0795
+9.0898
+9.0995
+9.1086
+9.1172
+9.1253
+9.1329
+9.1400
+9.1467
+9.1530
+9.1588
+9.1642
+9.1693
+9.1741
+9.1787
+9.1831
+9.1873
+9.1914
+9.1954
+9.1993
+9.2032
+9.2070
+9.2107
+9.2145
+9.2184
+9.2223
+9.2263
+9.2305
+9.2347
+9.2391
+9.2436
+9.2483
+9.2530
+9.2578
+9.2627
+9.2677
+9.2728