PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

H2 TD-BLYP results

Browse Source
This commit is contained in:
EnzoMonino 2021-01-20 14:53:30 +01:00
parent b90e1326d8
commit c1f56bede3
12 changed files with 36093 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
output/H2/TDDFT/h2_scan_uhf_blyp.com Normal file
View File

@ -0,0 +1,10 @@
#P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan
h2 molecule
0 1
h
h 1 R
R 0.5 70 0.05

35727
output/H2/TDDFT/h2_scan_uhf_blyp.log Normal file
View File

File diff suppressed because it is too large Load Diff

26
output/H2/TDDFT/tddft_blyp_eighth_excitation Normal file
View File

@ -0,0 +1,26 @@
21.4898
21.0566
20.6515
20.2732
19.9200
19.5906
19.2832
18.9961
18.7276
18.4761
18.2403
17.7946
17.3330
16.9023
16.5009
16.1287
15.7814
15.4612
15.1657
14.8931
14.6429
14.4134
16.4308
14.0085
16.2735
13.8880

30
output/H2/TDDFT/tddft_blyp_fifth_excitation Normal file
View File

@ -0,0 +1,30 @@
18.7963
18.3262
17.8911
17.4894
17.1192
16.7786
16.4657
16.1785
15.9148
15.5336
15.1178
14.7410
14.4012
14.0923
13.8122
13.5551
13.3206
13.2172
13.1412
13.0689
13.0019
12.9379
14.0017
12.8216
13.8321
12.7193
13.5214
12.6314
12.5932
12.5575

63
output/H2/TDDFT/tddft_blyp_first_excitation Normal file
View File

@ -0,0 +1,63 @@
12.9664
12.3476
11.7222
11.0906
10.4534
9.8138
9.1721
8.5333
7.9009
7.2774
6.6687
6.0727
5.4967
4.9357
4.3946
3.8701
3.3585
2.8412
2.3288
1.7910
1.1719
7.3989
6.9673
6.5594
5.4689
5.3052
5.1463
4.9920
4.8421
4.6966
4.5553
4.4181
4.2848
4.1553
4.0295
3.9072
3.7885
3.6731
3.5610
3.4521
3.3463
3.2435
3.1436
3.0466
2.9524
2.8609
2.7720
2.6857
2.6018
2.5204
2.4413
2.3646
2.2900
2.2177
2.1474
2.0792
2.0131
1.9488
1.8865
1.8260
1.7672
1.7103
1.6550

31
output/H2/TDDFT/tddft_blyp_fourth_excitation Normal file
View File

@ -0,0 +1,31 @@
15.9332
15.6483
15.3834
15.1457
14.9267
14.7301
14.5457
14.3739
14.2162
14.0682
13.9324
13.8071
13.6917
13.5805
13.4805
13.3864
13.2996
13.1046
12.9071
12.7253
12.5585
12.4047
12.8785
12.1329
12.7691
11.9019
12.6739
11.7051
11.6177
11.5370
11.4622

24
output/H2/TDDFT/tddft_blyp_ninth_excitation Normal file
View File

@ -0,0 +1,24 @@
21.4898
21.0566
20.6515
20.2732
19.9200
19.5906
19.2832
18.9961
18.7276
18.4761
18.2403
18.0194
17.8128
17.6203
17.4414
17.2758
17.1229
16.9818
16.8519
16.7323
16.6226
16.5222
16.4308
16.3479

71
output/H2/TDDFT/tddft_blyp_second_excitation Normal file
View File

@ -0,0 +1,71 @@
14.1116
13.7203
13.3102
12.9130
12.5312
12.1656
11.8146
11.4766
11.1498
10.8332
10.5263
10.2274
9.9368
9.6536
9.3774
9.1080
8.8443
8.5878
8.3373
8.0934
7.8559
7.6246
11.1696
7.1800
11.0913
6.7605
11.0243
6.3640
6.1742
5.9899
5.8110
5.6374
10.8636
10.8340
10.8035
10.7686
10.7318
10.6903
10.6475
10.5998
10.5504
10.4984
10.4442
10.3881
10.3304
10.2716
10.2133
10.1530
10.0948
10.0364
9.9806
9.9258
9.8740
9.8248
9.7773
9.7334
9.6924
9.6543
9.6192
9.5869
9.5576
9.5310
9.5073
9.4863
9.4674
9.4514
9.4373
9.4258
9.4166
9.4087
9.4032

28
output/H2/TDDFT/tddft_blyp_seventh_excitation Normal file
View File

@ -0,0 +1,28 @@
21.3612
20.6317
19.8679
19.0969
18.3614
17.6841
17.0663
16.5045
15.9949
15.6729
15.4511
15.2482
15.0630
14.8949
14.7429
14.6062
14.4840
14.3753
14.2791
14.1944
14.1204
14.0563
14.2015
13.9557
13.9180
13.8880
13.8650
13.8487

29
output/H2/TDDFT/tddft_blyp_sixth_excitation Normal file
View File

@ -0,0 +1,29 @@
18.7963
18.3262
17.8911
17.4894
17.1192
16.7786
16.4657
16.1785
15.9148
15.6729
15.4511
15.2482
15.0630
14.8949
14.7429
14.6062
14.4840
14.3753
14.2791
14.1944
14.1204
14.0563
14.0017
13.9557
13.9180
13.6707
13.8650
13.3859
13.2617

22
output/H2/TDDFT/tddft_blyp_tenth_excitation Normal file
View File

@ -0,0 +1,22 @@
24.4403
23.9172
23.2963
22.6029
21.8998
21.2238
20.5780
19.9611
19.3729
18.8146
18.2883
18.0194
17.8128
17.6203
17.4414
17.2758
17.1229
16.9818
16.8519
16.7323
16.6226
16.5222

32
output/H2/TDDFT/tddft_blyp_third_excitation Normal file
View File

@ -0,0 +1,32 @@
14.1436
13.8129
13.5387
13.2939
13.0613
12.8569
12.6676
12.4952
12.3390
12.1944
12.0635
11.9448
11.8371
11.7398
11.6506
11.5699
11.4964
11.4293
11.3676
11.3119
11.2605
11.2129
12.2617
11.1292
12.0104
11.0565
11.7964
10.9943
10.9663
10.9400
10.9146
10.8893