H2 SF-BLYP results

2021-01-20 12:08:02 +01:00 · 2021-01-20 12:08:02 +01:00 · bc157d649b
commit bc157d649b
parent 05095381c5
15 changed files with 1065 additions and 0 deletions
--- a/output/H2/SF-TDDFT/sf_td_blyp_11th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_11th_excitation
@ -0,0 +1,71 @@
+25.7601
+24.6400
+23.5723
+22.5610
+22.3167
+22.3210
+22.3214
+22.4447
+22.5599
+22.6646
+22.7587
+22.8431
+22.9193
+22.9886
+23.0514
+22.8973
+22.5178
+22.4498
+22.3708
+22.2872
+22.2035
+22.1207
+22.0360
+21.9457
+21.8465
+21.7375
+21.6201
+21.4969
+21.3713
+21.2466
+21.1252
+21.0087
+20.8971
+20.7893
+20.6834
+20.5776
+20.4708
+20.3628
+20.2543
+20.2940
+20.4047
+20.5126
+20.6176
+20.7194
+20.8179
+20.9128
+21.0040
+21.0914
+21.1747
+21.2539
+21.3289
+21.3996
+21.4658
+21.5277
+21.5851
+21.6383
+21.6872
+21.7322
+21.7733
+21.8108
+21.8449
+21.8758
+21.9037
+21.9289
+21.9515
+21.9717
+21.9897
+22.0058
+22.0200
+22.0327
+22.0440
--- a/output/H2/SF-TDDFT/sf_td_blyp_12th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_12th_excitation
@ -0,0 +1,71 @@
+26.2619
+25.3324
+24.4724
+23.6850
+22.9689
+22.4055
+22.4862
+22.5432
+22.5724
+22.6646
+22.7587
+22.8431
+22.9193
+22.9886
+23.0514
+23.1077
+23.1568
+22.9777
+22.7730
+22.5888
+22.4234
+22.2753
+22.1433
+22.0263
+21.9233
+21.8334
+21.7554
+21.6885
+21.6318
+21.5846
+21.5463
+21.5163
+21.4942
+21.4796
+21.4719
+21.4708
+21.4758
+21.4864
+21.5019
+21.3748
+21.1834
+21.0032
+20.8362
+20.7194
+20.8179
+20.9128
+21.0040
+21.0914
+21.1747
+21.2539
+21.3289
+21.3996
+21.4658
+21.5277
+21.5851
+21.6383
+21.6872
+21.7322
+21.7733
+21.8108
+21.8449
+21.8758
+21.9037
+21.9289
+21.9515
+21.9717
+21.9897
+22.0058
+22.0200
+22.0327
+22.0440
--- a/output/H2/SF-TDDFT/sf_td_blyp_13th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_13th_excitation
@ -0,0 +1,71 @@
+26.2754
+26.8666
+27.4853
+28.1307
+28.6543
+27.9390
+27.2828
+26.6826
+26.1347
+25.6352
+25.1801
+24.7658
+24.3890
+23.9191
+23.3890
+23.1077
+23.1568
+22.9777
+22.7730
+22.5888
+22.4234
+22.2753
+22.1433
+22.0263
+21.9233
+21.8334
+21.7554
+21.6885
+21.6318
+21.5846
+21.5463
+21.5163
+21.4942
+21.4796
+21.4719
+21.4708
+21.4758
+21.4864
+21.5019
+21.5219
+21.5457
+21.5727
+21.6025
+21.6344
+21.6680
+21.7027
+21.7379
+21.7732
+21.8081
+21.8422
+21.8752
+21.9068
+21.9368
+21.9650
+21.9913
+22.0156
+22.0377
+22.0577
+22.0756
+22.0915
+22.1055
+22.1176
+22.1281
+22.1343
+22.1278
+22.1225
+22.1183
+22.1150
+22.1125
+22.1107
+22.1095
--- a/output/H2/SF-TDDFT/sf_td_blyp_14th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_14th_excitation
@ -0,0 +1,71 @@
+29.5800
+29.6843
+29.9118
+29.4308
+28.6543
+27.9390
+27.2828
+26.6826
+26.1347
+25.6352
+25.1801
+24.7658
+24.3890
+24.0471
+23.7374
+23.4576
+23.2052
+23.1983
+23.2318
+23.2572
+23.2749
+23.2855
+23.2897
+23.2882
+23.2815
+23.2699
+23.2538
+23.2334
+23.2089
+23.1807
+23.1492
+23.1150
+22.9454
+22.6935
+22.4535
+22.2230
+22.0002
+21.7843
+21.5756
+21.5219
+21.5457
+21.5727
+21.6025
+21.6344
+21.6680
+21.7027
+21.7379
+21.7732
+21.8081
+21.8422
+21.8752
+21.9068
+21.9368
+21.9650
+21.9913
+22.0156
+22.0377
+22.0577
+22.0756
+22.0915
+22.1055
+22.1176
+22.1281
+22.1343
+22.1278
+22.1225
+22.1183
+22.1150
+22.1125
+22.1107
+22.1095
--- a/output/H2/SF-TDDFT/sf_td_blyp_15th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_15th_excitation
@ -0,0 +1,71 @@
+32.1489
+31.1761
+30.2707
+29.4308
+28.7931
+29.4599
+29.0411
+28.1348
+27.2908
+26.5067
+25.7808
+25.1104
+24.4914
+24.0471
+23.7374
+23.4576
+23.2052
+23.1983
+23.2318
+23.2572
+23.2749
+23.2855
+23.2897
+23.2882
+23.2815
+23.2699
+23.2538
+23.2334
+23.2089
+23.1807
+23.1492
+23.1150
+23.0785
+23.0405
+23.0014
+22.9614
+22.9209
+22.8801
+22.8392
+22.7983
+22.7574
+22.7167
+22.6762
+22.6360
+22.5962
+22.5571
+22.5188
+22.4816
+22.4457
+22.4114
+22.3788
+22.3480
+22.3192
+22.2924
+22.2677
+22.2450
+22.2245
+22.2060
+22.1895
+22.1750
+22.1623
+22.1514
+22.1421
+22.1371
+22.1447
+22.1510
+22.1562
+22.1603
+22.1635
+22.1659
+22.1676
--- a/output/H2/SF-TDDFT/sf_td_blyp_eighth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_eighth_excitation
@ -0,0 +1,71 @@
+21.4658
+21.6495
+21.8031
+21.9384
+21.6134
+20.7318
+19.9141
+19.1578
+18.4597
+17.8164
+17.2244
+16.6798
+16.1783
+15.9430
+16.1959
+16.4400
+16.6756
+16.9026
+17.1209
+17.3304
+17.5315
+17.7246
+17.9102
+18.0887
+18.2608
+18.4268
+18.5872
+18.7420
+18.8918
+18.8729
+18.7253
+18.5895
+18.4646
+18.3499
+18.2445
+18.1479
+18.0595
+17.9787
+17.9051
+17.8382
+17.7775
+17.7224
+17.6727
+17.6276
+17.5867
+17.5495
+17.5156
+17.4845
+17.4560
+17.4298
+17.4058
+17.3839
+17.3642
+17.3466
+17.3312
+17.3181
+17.3073
+17.2990
+17.2931
+17.2898
+17.2891
+17.2909
+17.2952
+17.3019
+17.3107
+17.3214
+17.3337
+17.3472
+17.3615
+17.3762
+17.3908
--- a/output/H2/SF-TDDFT/sf_td_blyp_fifth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_fifth_excitation
@ -0,0 +1,71 @@
+12.2489
+12.5007
+12.7698
+13.0523
+13.3446
+13.6433
+13.9455
+14.2481
+14.5481
+14.8431
+15.1310
+15.4106
+15.6813
+15.7159
+15.2885
+14.8928
+14.5255
+14.1841
+13.8660
+13.5694
+13.2922
+13.3166
+13.5474
+13.7658
+13.9725
+14.1688
+14.3558
+14.5348
+14.7068
+14.8722
+15.0311
+15.1831
+15.3275
+15.4635
+15.5906
+15.7088
+15.8186
+15.9212
+16.0176
+16.1091
+16.1967
+16.2810
+16.3624
+16.4407
+16.5153
+16.5854
+16.6496
+16.7065
+16.7546
+16.7928
+16.8202
+16.8369
+16.8432
+16.8402
+16.8294
+16.8121
+16.7898
+16.7640
+16.7358
+16.7062
+16.6759
+16.6457
+16.6160
+16.5873
+16.5597
+16.5336
+16.5091
+16.4863
+16.4653
+16.4462
+16.4291
--- a/output/H2/SF-TDDFT/sf_td_blyp_first_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_first_excitation
@ -0,0 +1,71 @@
+-5.4690
+-4.6617
+-3.8765
+-3.1183
+-2.3912
+-1.6987
+-1.0433
+-0.4261
+0.1528
+0.6941
+1.1994
+1.6706
+2.1096
+2.5187
+2.8998
+3.2548
+3.5857
+3.8941
+4.1815
+4.4494
+4.6991
+4.9320
+5.1491
+5.3516
+5.5404
+5.7165
+5.8808
+6.0343
+6.1775
+6.3112
+6.4361
+6.5528
+6.6617
+6.7636
+6.8587
+6.9475
+7.0305
+7.1081
+7.1807
+7.2488
+7.3126
+7.3726
+7.4289
+7.4818
+7.5316
+7.5784
+7.6224
+7.6639
+7.7030
+7.7399
+7.7748
+7.8078
+7.8390
+7.8684
+7.8961
+7.9223
+7.9471
+7.9706
+7.9928
+8.0140
+8.0342
+8.0535
+8.0720
+8.0897
+8.1067
+8.1231
+8.1388
+8.1540
+8.1686
+8.1828
+8.1966
--- a/output/H2/SF-TDDFT/sf_td_blyp_fourth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_fourth_excitation
@ -0,0 +1,71 @@
+12.2489
+12.5007
+12.7698
+13.0523
+12.9185
+12.5970
+12.2940
+12.0084
+11.7394
+11.4863
+11.2486
+11.0258
+10.8173
+10.9823
+11.3207
+11.6467
+11.9595
+12.2587
+12.5439
+12.8152
+13.0727
+13.0330
+12.7901
+12.5623
+12.3485
+12.1475
+11.9586
+11.7808
+11.6133
+11.4555
+11.3067
+11.1664
+11.0339
+10.9089
+10.7908
+10.6792
+10.5739
+10.4743
+10.3802
+10.2913
+10.2071
+10.1275
+10.0522
+9.9808
+9.9133
+9.8493
+9.7885
+9.7309
+9.6762
+9.6243
+9.5749
+9.5280
+9.4835
+9.4412
+9.4010
+9.3629
+9.3266
+9.2920
+9.2592
+9.2279
+9.1982
+9.1699
+9.1429
+9.1173
+9.0929
+9.0697
+9.0476
+9.0265
+9.0063
+8.9870
+8.9685
--- a/output/H2/SF-TDDFT/sf_td_blyp_ninth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_ninth_excitation
@ -0,0 +1,71 @@
+21.4658
+21.6495
+21.8031
+21.9384
+22.0667
+22.1943
+21.7367
+21.2120
+20.7428
+20.3253
+19.9554
+19.6286
+19.3404
+19.0863
+18.8622
+18.6643
+18.4891
+18.3338
+18.1960
+18.0736
+17.9645
+17.8673
+17.9102
+18.0887
+18.2608
+18.4268
+18.5872
+18.7420
+18.8918
+19.0366
+19.1770
+19.3133
+19.4460
+19.5754
+19.7018
+19.8254
+19.9464
+20.0648
+20.1807
+20.1469
+20.0423
+19.9430
+19.8512
+19.7695
+19.7004
+19.6467
+19.6108
+19.5952
+19.6018
+19.6317
+19.6852
+19.7612
+19.8576
+19.9715
+20.0991
+20.2367
+20.3803
+20.5263
+20.6716
+20.8135
+20.9498
+21.0789
+21.1997
+21.3115
+21.4138
+21.5067
+21.5902
+21.6649
+21.7312
+21.7895
+21.8407
--- a/output/H2/SF-TDDFT/sf_td_blyp_second_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_second_excitation
@ -0,0 +1,71 @@
+5.8600
+5.9646
+6.0713
+6.1825
+6.3037
+6.4361
+6.5769
+6.7233
+6.8731
+7.0242
+7.1753
+7.3246
+7.4706
+7.6118
+7.7470
+7.8753
+7.9960
+8.1089
+8.2139
+8.3110
+8.4004
+8.4823
+8.5569
+8.6247
+8.6860
+8.7410
+8.7903
+8.8343
+8.8732
+8.8592
+8.8054
+8.7558
+8.7100
+8.6678
+8.6288
+8.5929
+8.5599
+8.5297
+8.5020
+8.4767
+8.4536
+8.4327
+8.4138
+8.3969
+8.3817
+8.3682
+8.3562
+8.3457
+8.3363
+8.3282
+8.3211
+8.3151
+8.3100
+8.3058
+8.3023
+8.2996
+8.2976
+8.2961
+8.2951
+8.2947
+8.2948
+8.2953
+8.2964
+8.2979
+8.2999
+8.3024
+8.3053
+8.3085
+8.3121
+8.3160
+8.3202
--- a/output/H2/SF-TDDFT/sf_td_blyp_seventh_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_seventh_excitation
@ -0,0 +1,71 @@
+15.6334
+15.7744
+15.8227
+15.7951
+15.7489
+15.7181
+15.7038
+15.7003
+15.7041
+15.7145
+15.7317
+15.7552
+15.7837
+15.9430
+16.1959
+16.4400
+16.6756
+16.9026
+17.1209
+17.3304
+17.5315
+17.7246
+17.7806
+17.7033
+17.6350
+17.5753
+17.5241
+17.4813
+17.4468
+17.4201
+17.4004
+17.3861
+17.3757
+17.3677
+17.3607
+17.3541
+17.3480
+17.3427
+17.3389
+17.3370
+17.3377
+17.3411
+17.3473
+17.3557
+17.3655
+17.3753
+17.3835
+17.3883
+17.3880
+17.3810
+17.3665
+17.3441
+17.3142
+17.2776
+17.2356
+17.1894
+17.1403
+17.0895
+17.0381
+17.0091
+17.0285
+17.0491
+17.0708
+17.0937
+17.1175
+17.1421
+17.1673
+17.1927
+17.2180
+17.2430
+17.2672
--- a/output/H2/SF-TDDFT/sf_td_blyp_sixth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_sixth_excitation
@ -0,0 +1,71 @@
+14.4310
+14.0137
+13.6244
+13.2602
+13.3446
+13.6433
+13.9455
+14.2481
+14.5481
+14.8431
+15.1310
+15.4106
+15.6813
+15.8150
+15.8475
+15.8797
+15.9115
+15.9428
+15.9740
+16.0051
+16.0364
+16.0679
+16.0997
+16.1318
+16.1640
+16.1964
+16.2288
+16.2612
+16.2933
+16.3249
+16.3560
+16.3865
+16.4164
+16.4457
+16.4744
+16.5025
+16.5301
+16.5572
+16.5839
+16.6103
+16.6364
+16.6623
+16.6877
+16.7125
+16.7366
+16.7597
+16.7817
+16.8027
+16.8226
+16.8415
+16.8595
+16.8766
+16.8931
+16.9092
+16.9250
+16.9408
+16.9569
+16.9735
+16.9908
+16.9868
+16.9365
+16.8875
+16.8404
+16.7955
+16.7530
+16.7129
+16.6755
+16.6408
+16.6087
+16.5794
+16.5527
--- a/output/H2/SF-TDDFT/sf_td_blyp_tenth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_tenth_excitation
@ -0,0 +1,71 @@
+21.9840
+22.0882
+22.1642
+22.2354
+22.0667
+22.1943
+22.3214
+22.4447
+22.5599
+22.5822
+22.5864
+22.5944
+22.6051
+22.6100
+22.5997
+22.5690
+22.4411
+22.0180
+21.6261
+21.2635
+20.9282
+20.6186
+20.3328
+20.0693
+19.8265
+19.6029
+19.3971
+19.2076
+19.0333
+19.0366
+19.1770
+19.3133
+19.4460
+19.5754
+19.7018
+19.8254
+19.9464
+20.0648
+20.1807
+20.2940
+20.4047
+20.5126
+20.6176
+20.6846
+20.5506
+20.4365
+20.3447
+20.2770
+20.2352
+20.2200
+20.2315
+20.2685
+20.3287
+20.4089
+20.5053
+20.6140
+20.7307
+20.8518
+20.9739
+21.0942
+21.2104
+21.3208
+21.4241
+21.5197
+21.6070
+21.6860
+21.7567
+21.8195
+21.8746
+21.9227
+21.9643
--- a/output/H2/SF-TDDFT/sf_td_blyp_third_excitation
+++ b/output/H2/SF-TDDFT/sf_td_blyp_third_excitation
@ -0,0 +1,71 @@
+6.3619
+6.6570
+6.9715
+7.3064
+7.6592
+8.0253
+8.3995
+8.7775
+9.1562
+9.5332
+9.9063
+10.2734
+10.6327
+10.6227
+10.4413
+10.2724
+10.1152
+9.9692
+9.8336
+9.7078
+9.5910
+9.4827
+9.3822
+9.2891
+9.2029
+9.1230
+9.0491
+8.9807
+8.9175
+8.9075
+8.9374
+8.9633
+8.9857
+9.0047
+9.0207
+9.0339
+9.0445
+9.0528
+9.0590
+9.0634
+9.0661
+9.0673
+9.0672
+9.0658
+9.0631
+9.0594
+9.0547
+9.0491
+9.0429
+9.0360
+9.0286
+9.0208
+9.0125
+9.0038
+8.9948
+8.9856
+8.9761
+8.9666
+8.9569
+8.9473
+8.9376
+8.9280
+8.9185
+8.9091
+8.8997
+8.8904
+8.8811
+8.8720
+8.8629
+8.8538
+8.8449