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H2 SF-BLYP results

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This commit is contained in:
EnzoMonino 2021-01-20 12:08:02 +01:00
parent 05095381c5
commit bc157d649b
15 changed files with 1065 additions and 0 deletions
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71
output/H2/SF-TDDFT/sf_td_blyp_11th_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_12th_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_13th_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_14th_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_15th_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_eighth_excitation Normal file
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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
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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

71
output/H2/SF-TDDFT/sf_td_blyp_fifth_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_first_excitation Normal file
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-5.4690
-4.6617
-3.8765
-3.1183
-2.3912
-1.6987
-1.0433
-0.4261
0.1528
0.6941
1.1994
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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

71
output/H2/SF-TDDFT/sf_td_blyp_fourth_excitation Normal file
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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
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9.2920
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9.2279
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9.1699
9.1429
9.1173
9.0929
9.0697
9.0476
9.0265
9.0063
8.9870
8.9685

71
output/H2/SF-TDDFT/sf_td_blyp_ninth_excitation Normal file
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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
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18.0887
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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
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19.9430
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19.7695
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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
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21.0789
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21.3115
21.4138
21.5067
21.5902
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21.7312
21.7895
21.8407

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output/H2/SF-TDDFT/sf_td_blyp_second_excitation Normal file
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5.8600
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6.0713
6.1825
6.3037
6.4361
6.5769
6.7233
6.8731
7.0242
7.1753
7.3246
7.4706
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7.7470
7.8753
7.9960
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8.2139
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8.6247
8.6860
8.7410
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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
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8.3457
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8.3282
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8.3151
8.3100
8.3058
8.3023
8.2996
8.2976
8.2961
8.2951
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8.2964
8.2979
8.2999
8.3024
8.3053
8.3085
8.3121
8.3160
8.3202

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output/H2/SF-TDDFT/sf_td_blyp_seventh_excitation Normal file
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15.6334
15.7744
15.8227
15.7951
15.7489
15.7181
15.7038
15.7003
15.7041
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16.1959
16.4400
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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

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output/H2/SF-TDDFT/sf_td_blyp_sixth_excitation Normal file
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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

71
output/H2/SF-TDDFT/sf_td_blyp_tenth_excitation Normal file
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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
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22.0180
21.6261
21.2635
20.9282
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20.3328
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20.5506
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20.3447
20.2770
20.2352
20.2200
20.2315
20.2685
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20.4089
20.5053
20.6140
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21.0942
21.2104
21.3208
21.4241
21.5197
21.6070
21.6860
21.7567
21.8195
21.8746
21.9227
21.9643

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output/H2/SF-TDDFT/sf_td_blyp_third_excitation Normal file
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6.3619
6.6570
6.9715
7.3064
7.6592
8.0253
8.3995
8.7775
9.1562
9.5332
9.9063
10.2734
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8.9473
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8.9280
8.9185
8.9091
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8.8904
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8.8720
8.8629
8.8538
8.8449