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H2 b3lyp results

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This commit is contained in:
EnzoMonino 2021-01-20 08:12:46 +01:00
parent 42b51637e9
commit ecb8acd30d
17 changed files with 49274 additions and 0 deletions
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10
output/H2/TDDFT/h2_scan_uhf_b3lyp.com Normal file
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#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
h2 molecule
0 1
h
h 1 R
R 0.5 70 0.05

48199
output/H2/TDDFT/h2_scan_uhf_b3lyp.log Normal file
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output/H2/TDDFT/tddft_b3lyp_13th_excitation Normal file
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28.6958
28.1510
27.5948
27.0401
26.4979
25.9742
25.4697
24.9826
24.5105
24.0523
23.6079
23.1784
22.7646
22.3669
21.9854
21.6195
21.2685
20.9314
20.6075
20.2963
19.9973
19.7104
19.4353
19.1717
18.9193
18.6778
18.4465
18.2251
18.0131
17.8101
17.6159
17.4302
17.2529
17.0837
16.9225
16.7690
16.6229
16.4839
16.3517
16.2260
16.1063
15.9924
15.8841
15.8526
15.8697
15.8875
15.9054
15.9233
15.9408
15.9579
15.9742
15.9896
16.0039
16.0171
16.0290
16.0395
16.0486
16.0562
16.0624
16.0672
16.0706
16.0727
15.9872
15.8410
15.7318
15.7838
15.8294
15.8689
15.9027
15.9313
15.9551

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output/H2/TDDFT/tddft_b3lyp_14th_excitation Normal file
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29.1960
28.6899
28.1699
27.6499
27.1415
26.6513
26.1800
25.7257
25.0116
24.5056
24.0177
23.5541
23.1127
22.6861
22.2670
21.8514
21.4394
21.0338
20.6386
20.2963
19.9973
19.7104
19.4353
19.1717
18.9193
18.6778
18.4465
18.2251
18.0131
17.8101
17.6159
17.4302
17.2529
17.0837
16.9225
16.7690
16.6229
16.4839
16.3517
16.2260
16.1063
15.9924
15.8841
15.8526
15.8697
15.8875
15.9054
15.9233
15.9408
15.9579
15.9742
15.9896
16.0039
16.0171
16.0290
16.0395
16.0486
16.0562
16.0624
16.0672
16.0706
16.0727
16.0737
16.0736
16.0725
16.0567
16.0410
16.0270
16.0143
16.0029
15.9926

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output/H2/TDDFT/tddft_b3lyp_15th_excitation Normal file
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29.1960
28.6899
28.1699
27.6499
27.1415
26.6513
26.1800
25.7257
25.2857
24.8585
24.4443
24.0440
23.6585
23.2886
22.9341
22.5946
22.2691
21.9567
21.6567
21.3683
21.0911
20.8251
20.5699
20.3254
20.0912
19.8669
19.6520
19.4460
19.2487
19.0594
18.8782
18.7046
18.5387
18.3803
18.2291
18.0850
17.9477
17.8170
17.6925
17.5739
17.4609
17.3532
17.2505
17.1528
17.0599
16.9716
16.8880
16.8090
16.7345
16.6646
16.5991
16.5381
16.4815
16.4290
16.3806
16.3360
16.2951
16.2577
16.2234
16.1922
16.1637
16.1379
16.0737
16.0736
16.0725
16.0567
16.0410
16.0270
16.0143
16.0029
15.9926

71
output/H2/TDDFT/tddft_b3lyp_eighth_excitation Normal file
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21.6001
21.1443
20.7187
20.3217
19.9514
19.6064
19.2848
18.9849
18.7047
18.4427
18.1974
17.9281
17.4640
17.0310
16.6275
16.2520
15.9033
15.5802
15.2813
15.0054
14.7511
14.5170
14.3015
14.1034
13.9213
13.8383
13.8151
13.7988
13.7891
13.7853
13.7870
13.7939
13.8054
13.8213
13.8410
13.8641
13.8901
13.9184
13.9486
13.9803
14.0128
14.0459
14.0791
14.1120
14.1444
14.1759
14.2063
14.2354
14.2631
14.2892
14.3137
14.3363
14.3572
14.3762
14.3934
14.4087
14.4221
14.4336
14.4434
14.4515
14.4580
14.4630
14.4666
14.4689
14.4702
14.4704
14.4698
14.4684
14.4665
14.4639
14.4610

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output/H2/TDDFT/tddft_b3lyp_eleventh_excitation Normal file
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28.3852
27.7883
27.1807
26.5826
26.0045
25.4436
24.8888
24.3312
23.7701
23.2130
22.6698
22.1461
21.6408
21.1487
20.6644
20.1857
19.7130
19.2489
18.7969
18.3603
17.9412
17.5396
17.1540
16.7824
16.4231
16.0997
16.0395
15.9866
15.9404
15.9007
15.8672
15.8396
15.8178
15.8013
15.7900
15.7835
15.7814
15.7832
15.7886
15.7971
15.8082
15.8214
15.8364
15.7812
15.6834
15.5906
15.5027
15.4196
15.3412
15.2676
15.1985
15.1339
15.0737
15.0178
14.9659
14.9179
14.8735
14.8327
14.7951
14.7605
14.7287
14.6996
14.6728
14.6483
14.6259
14.6054
14.5866
14.5694
14.5537
14.5392
14.5260

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output/H2/TDDFT/tddft_b3lyp_fifth_excitation Normal file
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18.9746
18.4812
18.0249
17.6038
17.2159
16.8590
16.5313
16.2305
15.9544
15.7013
15.4693
15.0972
14.7472
14.4280
14.1360
13.8680
13.6215
13.3944
13.1888
13.1079
13.0319
12.9603
12.8929
12.8294
12.7698
12.7140
12.6623
12.6146
12.5707
12.5303
12.4928
12.4573
12.4229
12.3888
12.3544
12.3197
12.2846
12.2492
12.2139
12.1785
12.1431
12.1074
12.0710
12.0332
11.9937
11.9518
11.9073
11.8599
11.8099
11.7575
11.7032
11.6477
11.5917
11.5357
11.4805
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11.3742
11.3241
11.2764
11.2312
11.1888
11.1493
11.1126
11.0788
11.0480
11.0201
10.9949
10.9725
10.9528
10.9357
10.9211

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output/H2/TDDFT/tddft_b3lyp_first_excitation Normal file
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13.3676
12.6970
12.0226
11.3446
10.6645
9.9843
9.3062
8.6334
7.9693
7.3168
6.6786
6.0563
5.4506
4.8610
4.2854
3.7202
3.1589
2.5895
1.9877
1.2847
-0.5051
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-1.1613
-1.1258
-1.0912
-1.0575
-1.0246
-0.9926

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output/H2/TDDFT/tddft_b3lyp_fourth_excitation Normal file
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16.3231
16.0036
15.7100
15.4421
15.1979
14.9741
14.7676
14.5760
14.3979
14.2325
14.0792
13.9373
13.8059
13.6841
13.5709
13.4655
13.3670
13.2750
13.1851
12.9918
12.8133
12.6484
12.4958
12.3546
12.2238
12.1026
11.9902
11.8859
11.7890
11.6990
11.6153
11.5375
11.4650
11.3976
11.3348
11.2764
11.2221
11.1717
11.1249
11.0816
11.0416
11.0047
10.9706
10.9390
10.9097
10.8824
10.8569
10.8329
10.8102
10.7888
10.7685
10.7493
10.7313
10.7144
10.6987
10.6842
10.6709
10.6588
10.6480
10.6386
10.6304
10.6235
10.6176
10.6128
10.6088
10.6054
10.6025
10.5998
10.5969
10.5938
10.5901

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output/H2/TDDFT/tddft_b3lyp_ninth_excitation Normal file
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21.7696
21.1443
20.7187
20.3217
19.9514
19.6064
19.2848
18.9849
18.7047
18.4427
18.1974
17.9679
17.7537
17.5542
17.3691
17.1979
17.0399
16.8944
16.7606
16.6376
16.5248
16.4219
16.3283
16.2436
16.1676
16.0760
15.7418
15.4220
15.1181
14.8319
14.5644
14.3161
14.0870
13.8762
13.8410
13.8641
13.8901
13.9184
13.9486
13.9803
14.0128
14.0459
14.0791
14.1120
14.1444
14.1759
14.2063
14.2354
14.2631
14.2892
14.3137
14.3363
14.3572
14.3762
14.3934
14.4087
14.4221
14.4336
14.4434
14.4515
14.4580
14.4630
14.4666
14.4689
14.4702
14.4704
14.4698
14.4684
14.4665
14.4639
14.4610

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output/H2/TDDFT/tddft_b3lyp_second_excitation Normal file
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14.4969
14.1535
13.7039
13.2701
12.8536
12.4547
12.0718
11.7032
11.3473
11.0030
10.6695
10.3461
10.0321
9.7272
9.4308
9.1427
8.8629
8.5911
8.3272
8.0713
7.8231
7.5827
7.3499
7.1245
6.9063
6.6952
6.4910
6.2934
6.1023
5.9173
5.7384
5.5652
5.3975
5.2352
5.0781
4.9259
4.7784
4.6354
4.4969
4.3625
4.2322
4.1058
3.9831
3.8640
3.7484
3.6361
3.5271
3.4212
3.3183
3.2184
3.1213
3.0270
2.9353
2.8462
2.7597
2.6755
2.5938
2.5144
2.4371
2.3621
2.2892
2.2184
2.1495
2.0826
2.0176
1.9545
1.8931
1.8335
1.7756
1.7193
1.6646

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output/H2/TDDFT/tddft_b3lyp_seventh_excitation Normal file
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21.6001
21.0271
20.2572
19.4846
18.7491
18.0714
17.4523
16.8878
16.3736
15.9063
15.4821
15.2570
15.0635
14.8877
14.7288
14.5859
14.4582
14.3446
14.2441
14.1557
14.0786
14.0120
13.9553
13.9078
13.8690
13.8383
13.8151
13.7988
13.7891
13.7853
13.7870
13.7939
13.8054
13.8213
13.6828
13.5058
13.3446
13.1990
13.0694
12.9563
12.8605
12.7825
12.7228
12.6816
12.6586
12.6533
12.6649
12.6925
12.7348
12.7904
12.8578
12.9353
13.0210
13.1130
13.2093
13.3077
13.4064
13.5036
13.5977
13.6876
13.7721
13.8508
13.9232
13.9892
14.0488
14.1021
14.1494
14.1908
14.2269
14.2580
14.2846

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output/H2/TDDFT/tddft_b3lyp_sixth_excitation Normal file
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18.9746
18.4812
18.0249
17.6038
17.2159
16.8590
16.5313
16.2305
15.9544
15.7013
15.4693
15.2570
15.0635
14.8877
14.7288
14.5859
14.4582
14.3446
14.2441
14.1557
14.0786
14.0120
13.9553
13.9078
13.8690
13.7539
13.6001
13.4586
13.3285
13.2088
13.0987
12.9972
12.9038
12.8178
12.7386
12.6657
12.5987
12.5372
12.4809
12.4294
12.3824
12.3396
12.3007
12.2651
12.2326
12.2028
12.1754
12.1502
12.1268
12.1052
12.0853
12.0669
12.0501
12.0350
12.0216
12.0098
11.9998
11.9915
11.9851
11.9806
11.9780
11.9773
11.9783
11.9809
11.9849
11.9901
11.9962
12.0029
12.0099
12.0168
12.0234

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output/H2/TDDFT/tddft_b3lyp_tenth_excitation Normal file
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24.7051
24.1483
23.5032
22.7934
22.0777
21.3907
20.7361
20.1118
19.5176
18.9548
18.4248
17.9679
17.7537
17.5542
17.3691
17.1979
17.0399
16.8944
16.7606
16.6376
16.5248
16.4219
16.3283
16.2436
16.1676
16.0997
16.0395
15.9866
15.9404
15.9007
15.8672
15.8396
15.8178
15.8013
15.7900
15.7835
15.6809
15.5114
15.3509
15.2005
15.0620
14.9370
14.8273
14.7346
14.6602
14.6051
14.5700
14.5549
14.5594
14.5825
14.6228
14.6784
14.7469
14.8260
14.9127
14.9179
14.8735
14.8327
14.7951
14.7605
14.7287
14.6996
14.6728
14.6483
14.6259
14.6054
14.5866
14.5694
14.5537
14.5392
14.5260

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output/H2/TDDFT/tddft_b3lyp_third_excitation Normal file
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14.6192
14.1681
13.8667
13.5917
13.3413
13.1129
12.9041
12.7128
12.5376
12.3774
12.2312
12.0979
11.9766
11.8661
11.7654
11.6735
11.5896
11.5128
11.4426
11.3783
11.3193
11.2650
11.2150
11.1687
11.1259
11.0862
11.0496
11.0158
10.9846
10.9554
10.9275
10.8999
10.8715
10.8413
10.8084
10.7722
10.7325
10.6892
10.6422
10.5916
10.5376
10.4802
10.4198
10.3568
10.2916
10.2250
10.1575
10.0900
10.0231
9.9576
9.8939
9.8325
9.7739
9.7182
9.6657
9.6165
9.5708
9.5284
9.4895
9.4539
9.4215
9.3923
9.3662
9.3430
9.3227
9.3051
9.2902
9.2776
9.2674
9.2594
9.2536

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output/H2/TDDFT/tddft_b3lyp_twelfth_excitation Normal file
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28.6958
28.1510
27.5948
27.0401
26.4979
25.9742
25.4697
24.9826
24.5105
24.0523
23.6079
23.1784
22.7646
22.3669
21.9854
21.6195
21.2685
20.9314
20.6075
20.2580
19.8941
19.5468
19.2135
18.8909
18.5766
18.2697
17.9710
17.6824
17.4058
17.1432
16.8955
16.6630
16.4448
16.2392
16.0443
15.8585
15.7814
15.7832
15.7886
15.7971
15.8082
15.8214
15.8364
15.7812
15.6834
15.5906
15.5027
15.4196
15.3412
15.2676
15.1985
15.1339
15.0737
15.0178
14.9659
15.0046
15.0988
15.1932
15.2855
15.3743
15.4581
15.5362
15.6080
15.6732
15.7031
15.5737
15.4530
15.3411
15.2381
15.1438
15.0576