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H2 B3LYP results

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This commit is contained in:
EnzoMonino 2021-01-20 16:19:16 +01:00
parent 6ad02c866f
commit 223a1a011b
17 changed files with 1069 additions and 49258 deletions
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2
output/H2/TDDFT/h2_scan_uhf_b3lyp.com
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#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
#P B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
h2 molecule

48201
output/H2/TDDFT/h2_scan_uhf_b3lyp.log
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output/H2/TDDFT/tddft_b3lyp_13th_excitation
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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
28.7117
28.1684
27.6136
27.0603
26.5195
25.9972
25.4941
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24.5377
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23.6378
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22.7970
22.4005
22.0202
21.6555
21.3055
20.9695
20.6466
20.3363
20.0383
19.7522
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16.0830
16.0793
16.0621
15.8436
15.8828
15.9164
15.9446
15.9682

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output/H2/TDDFT/tddft_b3lyp_14th_excitation
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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
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29.1972
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15.9985

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output/H2/TDDFT/tddft_b3lyp_15th_excitation
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29.1960
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28.1699
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output/H2/TDDFT/tddft_b3lyp_eighth_excitation
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21.6001
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14.5143
14.5113

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output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
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28.3852
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26.5826
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output/H2/TDDFT/tddft_b3lyp_fifth_excitation
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18.9746
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output/H2/TDDFT/tddft_b3lyp_first_excitation
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13.3676
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output/H2/TDDFT/tddft_b3lyp_fourth_excitation
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16.3231
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10.7030

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output/H2/TDDFT/tddft_b3lyp_ninth_excitation
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21.7696
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14.0013
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14.5017
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14.5131
14.5168
14.5191
14.5204
14.5207
14.5201
14.5188
14.5168
14.5143
14.5113

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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
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14.5378
14.2086
13.7774
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12.9603
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11.8843
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10.9625
10.6860
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7.4528
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7.4690
7.4769
7.4849
7.4929
7.5009
7.5088
7.5167
7.5245
7.5322
7.5398

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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
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14.4582
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14.2441
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13.9553
13.9078
13.8690
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13.7939
13.8054
13.8213
13.6828
13.5058
13.3446
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12.9563
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12.6816
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12.7904
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13.0210
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13.2093
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13.7721
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14.0488
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21.6709
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20.3714
19.6034
18.8705
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13.9735
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13.6446
13.7347
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13.8985
13.9712
14.0375
14.0974
14.1509
14.1984
14.2400
14.2763
14.3076
14.3343

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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
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12.9972
12.9038
12.8178
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12.5987
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12.4294
12.3824
12.3396
12.3007
12.2651
12.2326
12.2028
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12.1502
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12.0853
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12.0501
12.0350
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12.0098
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11.9773
11.9783
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11.9901
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12.0029
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12.0168
12.0234
19.0447
18.5530
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17.6783
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13.0107
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13.0660
13.0884
13.1126
13.1383
13.1652
13.1930
13.2212

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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
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16.8944
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16.4219
16.3283
16.2436
16.1676
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15.9866
15.9404
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15.8178
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15.7900
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15.2005
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14.9370
14.8273
14.7346
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14.5700
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14.5594
14.5825
14.6228
14.6784
14.7469
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24.8434
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22.3174
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18.8274
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14.6753
14.6548
14.6360
14.6189
14.6031
14.5887
14.5755

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14.6192
14.1681
13.8667
13.5917
13.3413
13.1129
12.9041
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11.3193
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11.2150
11.1687
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10.9846
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10.4198
10.3568
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10.2250
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14.6686
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9.3745
9.3563
9.3408
9.3277
9.3170
9.3086
9.3022

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28.6958
28.1510
27.5948
27.0401
26.4979
25.9742
25.4697
24.9826
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