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H2 TDDFT output Gaussian

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This commit is contained in:
EnzoMonino 2021-01-11 08:42:30 +01:00
parent 519ff3e7ef
commit 7e2bca66bb
10 changed files with 710 additions and 0 deletions
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71
output/H2/TDDFT/h2_tddft_eighth_excitation Normal file
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30.0054
29.3857
28.7628
28.1925
27.6596
27.1466
26.6543
26.1802
25.7216
25.2768
24.8458
24.4294
24.0286
23.6439
23.2753
22.9220
22.5834
22.2582
21.9457
21.6452
21.3564
21.0789
20.8126
20.5572
20.3125
20.0779
19.8531
19.6375
19.4307
19.2323
19.0421
18.8600
18.6857
18.5191
18.3601
18.2084
18.0638
17.9259
17.7946
17.6695
17.5501
17.4364
17.3280
17.2247
17.1265
17.0331
16.9446
16.8609
16.7819
16.7076
16.6380
16.5729
16.5123
16.4560
16.4039
16.3557
16.3114
16.2706
16.2332
16.1989
16.1676
16.1390
16.1130
16.0894
16.0679
16.0484
16.0354
16.0315
16.0272
16.0225
16.0174

71
output/H2/TDDFT/h2_tddft_fifth_excitation Normal file
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25.1131
24.5075
23.8244
23.0856
22.3462
21.6386
20.9664
20.3273
19.7207
19.1476
18.6092
18.1053
17.7578
17.5484
17.3545
17.1754
17.0105
16.8589
16.7196
16.5920
16.4753
16.3690
16.2727
16.1858
16.1081
16.0389
15.9779
15.9244
15.8782
15.8388
15.8058
15.7791
15.7583
15.7432
15.7333
15.7284
15.7280
15.7316
15.7388
15.7492
15.7621
15.7772
15.7941
15.8121
15.8311
15.8505
15.8700
15.8894
15.9084
15.9266
15.9439
15.9602
15.9752
15.9888
16.0009
16.0115
16.0206
16.0280
16.0339
16.0383
16.0413
16.0429
16.0433
16.0427
16.0411
16.0386
16.0308
16.0148
16.0004
15.9873
15.9754

71
output/H2/TDDFT/h2_tddft_first_excitation Normal file
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15.2020
14.6802
14.1787
13.6965
13.2342
12.7917
12.3671
11.9587
11.5650
11.1849
10.8175
10.4622
10.1184
9.7857
9.4637
9.1521
8.8509
8.5597
8.2786
8.0073
7.7456
7.4935
7.2506
7.0167
6.7915
6.5747
6.3661
6.1652
5.9719
5.7857
5.6063
5.4335
5.2670
5.1064
4.9515
4.8021
4.6578
4.5184
4.3837
4.2535
4.1275
4.0056
3.8876
3.7732
3.6624
3.5550
3.4508
3.3498
3.2517
3.1565
3.0641
2.9744
2.8872
2.8024
2.7201
2.6401
2.5623
2.4866
2.4131
2.3415
2.2720
2.2043
2.1384
2.0744
2.0121
1.9514
1.8924
1.8350
1.7792
1.7248
1.6719

71
output/H2/TDDFT/h2_tddft_fourth_excitation Normal file
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21.8448
21.3572
20.9026
20.4789
20.0844
19.7172
19.3754
19.0572
18.7604
18.4834
18.2246
17.9830
17.7578
17.5484
17.3545
17.1754
17.0105
16.8589
16.7196
16.5920
16.4753
16.3690
16.2727
16.1858
16.1081
16.0389
15.9779
15.9244
15.8782
15.8388
15.8058
15.7791
15.7583
15.7432
15.7333
15.7284
15.6207
15.4416
15.2722
15.1139
14.9682
14.8369
14.7220
14.6251
14.5475
14.4905
14.4546
14.4397
14.4455
14.4709
14.5140
14.5730
14.6453
14.7283
14.8191
14.9149
15.0131
15.1112
15.2072
15.2993
15.3862
15.4672
15.5415
15.6090
15.6695
15.7231
15.7700
15.8106
15.8453
15.8746
15.8988

71
output/H2/TDDFT/h2_tddft_ninth_excitation Normal file
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36.2882
36.0689
35.8827
35.7336
35.6158
35.5195
35.4362
34.9474
34.4453
33.9463
33.4611
32.9950
32.5465
32.1093
31.6764
31.2439
30.8124
30.3853
29.9652
29.5521
29.1443
28.7397
28.3373
27.9381
27.5445
27.1601
26.7879
26.4295
26.0846
25.7506
25.4239
25.1012
24.7800
24.4594
24.1395
23.8215
23.5072
23.1984
22.8968
22.6039
22.3201
22.0454
21.7792
21.5202
21.2670
21.0185
20.7736
20.5316
20.2921
20.0552
19.8211
19.5903
19.3635
19.1414
18.9245
18.7133
18.5082
18.3097
18.1183
17.9347
17.7592
17.5923
17.4338
17.2839
17.1426
17.0101
16.8864
16.7716
16.6658
16.5686
16.4798

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output/H2/TDDFT/h2_tddft_second_excitation Normal file
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16.8001
16.4370
16.1032
15.7980
15.5193
15.2638
15.0281
14.8096
14.6069
14.4189
14.2447
14.0836
13.9343
13.7959
13.6674
13.5477
13.4361
13.3318
13.2341
13.1426
13.0567
12.9759
12.8998
12.8283
12.7611
12.6983
12.6400
12.5861
12.5365
12.4909
12.4485
12.4084
12.3697
12.3315
12.2933
12.2547
12.2159
12.1768
12.1378
12.0987
12.0595
12.0199
11.9793
11.9372
11.8929
11.8460
11.7960
11.7429
11.6868
11.6281
11.5674
11.5055
11.4431
11.3810
11.3198
11.2600
11.2023
11.1469
11.0942
11.0443
10.9974
10.9537
10.9131
10.8756
10.8413
10.8101
10.7820
10.7568
10.7346
10.7151
10.6984

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output/H2/TDDFT/h2_tddft_seventh_excitation Normal file
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29.8258
29.2879
28.7391
28.1925
27.6596
27.1466
26.6543
26.1802
25.7216
25.2768
24.8458
24.4294
24.0286
23.6439
23.2753
22.9220
22.5834
22.2582
21.9457
21.6452
21.3564
21.0789
20.8126
20.5572
20.3125
20.0779
19.8531
19.6375
19.4307
19.2323
19.0421
18.8600
18.6857
18.5191
18.3601
18.2084
18.0638
17.9259
17.7946
17.6695
17.5501
17.4364
17.3280
17.2247
17.1265
17.0331
16.9446
16.8609
16.7819
16.7076
16.6380
16.5729
16.5123
16.4560
16.4039
16.3557
16.3114
16.2706
16.2332
16.1989
16.1676
16.1390
16.1130
16.0894
16.0679
16.0484
16.0354
16.0315
16.0272
16.0225
16.0174

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output/H2/TDDFT/h2_tddft_sixth_excitation Normal file
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29.8258
29.2879
28.7391
28.1563
27.5781
27.0263
26.4886
25.9539
25.4198
24.8934
24.3854
23.9019
23.4408
22.9947
22.5563
22.1217
21.6908
21.2664
20.8526
20.4534
20.0713
19.7061
19.3553
19.0156
18.6845
18.3612
18.0465
17.7421
17.4501
17.1723
16.9099
16.6632
16.4314
16.2129
16.0059
15.8088
15.7280
15.7316
15.7388
15.7492
15.7621
15.7772
15.7941
15.8121
15.8311
15.8505
15.8700
15.8894
15.9084
15.9266
15.9439
15.9602
15.9752
15.9888
16.0009
16.0115
16.0206
16.0280
16.0339
16.0383
16.0413
16.0429
16.0433
16.0427
16.0411
16.0386
16.0308
16.0148
16.0004
15.9873
15.9754

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output/H2/TDDFT/h2_tddft_tenth_excitation Normal file
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38.2593
37.5341
36.9788
36.6170
36.2889
35.8932
35.4371
35.3624
35.2998
35.2515
35.2194
35.2020
35.1950
35.1925
35.1897
35.1831
35.1704
35.1500
35.1197
35.0768
35.0186
34.9435
34.8523
34.7477
34.6332
34.5113
34.3828
34.2462
34.0984
33.9364
33.7594
33.5697
33.3734
33.1777
32.9898
32.8154
32.6582
32.5206
32.4036
32.3080
32.2337
32.1806
32.1481
32.1355
32.1420
32.1662
32.2068
32.2622
32.3305
32.4096
32.4970
32.5899
32.6853
32.7801
32.8710
32.9552
33.0298
33.0929
33.1429
33.1792
33.2017
33.2107
33.0821
33.0633
33.0512
33.0454
33.0453
33.0501
33.0594
33.0721
33.0876

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output/H2/TDDFT/h2_tddft_third_excitation Normal file
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21.8448
21.3572
20.9026
20.4789
20.0844
19.7172
19.3754
19.0572
18.7604
18.4834
18.2246
17.9830
17.6351
17.1967
16.7883
16.4081
16.0546
15.7266
15.4226
15.1413
14.8813
14.6410
14.4191
14.2143
14.0253
13.8507
13.6895
13.5406
13.4029
13.2756
13.1578
13.0487
12.9477
12.8542
12.7676
12.6875
12.6134
12.5450
12.4818
12.4237
12.3702
12.3211
12.2759
12.2343
12.1959
12.1604
12.1274
12.0966
12.0679
12.0410
12.0159
11.9926
11.9709
11.9510
11.9329
11.9167
11.9023
11.8899
11.8794
11.8710
11.8647
11.8603
11.8579
11.8571
11.8579
11.8600
11.8630
11.8668
11.8709
11.8750
11.8788