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H2 BLYP results

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This commit is contained in:
EnzoMonino 2021-01-20 15:54:32 +01:00
parent c1f56bede3
commit f1d05e6ac3
10 changed files with 710 additions and 356 deletions
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97
output/H2/TDDFT/tddft_blyp_eighth_excitation
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@ -1,26 +1,71 @@
21.4898 21.5601
21.0566 21.1282
20.6515 20.7241
20.2732 20.3463
19.9200 19.9933
19.5906 19.6636
19.2832 19.3557
18.9961 19.0677
18.7276 18.7981
18.4761 18.5451
18.2403 18.3076
17.7946 18.0848
17.3330 17.8660
16.9023 17.4661
16.5009 17.0940
16.1287 16.7482
15.7814 16.4276
15.4612 16.1310
15.1657 15.8576
14.8931 15.6060
14.6429 15.3750
14.4134 15.1635
16.4308 14.9699
14.0085 14.7932
16.2735 14.6321
13.8880 14.4855
14.3521
14.2309
14.1210
14.0215
13.9314
13.9124
13.9214
13.9346
13.9514
13.9714
13.9943
14.0195
14.0467
14.0752
14.1047
14.1348
14.1652
14.1953
14.2250
14.2541
14.2821
14.3091
14.3348
14.3591
14.3819
14.4032
14.4228
14.4409
14.4572
14.4719
14.4849
14.4962
14.5058
14.5138
14.5204
14.5255
14.5293
14.5320
14.5335
14.5341
14.5339
14.5330
14.5314
14.5294
14.5269

101
output/H2/TDDFT/tddft_blyp_fifth_excitation
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@ -1,30 +1,71 @@
18.7963 18.8728
18.3262 18.4047
17.8911 17.9715
17.4894 17.5713
17.1192 17.2024
16.7786 16.8630
16.4657 16.5509
16.1785 16.2644
15.9148 16.0012
15.5336 15.6570
15.1178 15.2367
14.7410 14.8569
14.4012 14.5132
14.0923 14.2012
13.8122 13.9171
13.5551 13.6577
13.3206 13.4202
13.2172 13.3064
13.1412 13.2265
13.0689 13.1514
13.0019 13.0806
12.9379 13.0139
14.0017 12.9510
12.8216 12.8918
13.8321 12.8361
12.7193 12.7842
13.5214 12.7360
12.6314 12.6918
12.5932 12.6512
12.5575 12.6140
12.5796
12.5472
12.5159
12.4849
12.4538
12.4225
12.3909
12.3592
12.3277
12.2965
12.2654
12.2343
12.2027
12.1702
12.1362
12.1003
12.0619
12.0210
11.9775
11.9315
11.8836
11.8342
11.7839
11.7333
11.6831
11.6337
11.5857
11.5395
11.4952
11.4532
11.4136
11.3765
11.3421
11.3103
11.2812
11.2547
11.2308
11.2095
11.1906
11.1741
11.1600

134
output/H2/TDDFT/tddft_blyp_first_excitation
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@ -1,63 +1,71 @@
12.9664 13.0292
12.3476 12.4254
11.7222 11.8179
11.0906 11.2071
10.4534 10.5947
9.8138 9.9823
9.1721 9.3723
8.5333 8.7678
7.9009 8.1723
7.2774 7.5896
6.6687 7.0233
6.0727 6.4762
5.4967 5.9508
4.9357 5.4487
4.3946 4.9710
3.8701 4.5181
3.3585 4.0901
2.8412 3.6866
2.3288 3.3072
1.7910 2.9511
1.1719 2.6172
7.3989 2.3047
6.9673 2.0125
6.5594 1.7394
5.4689 1.4844
5.3052 1.2464
5.1463 1.0244
4.9920 0.8173
4.8421 0.6243
4.6966 0.4444
4.5553 0.2768
4.4181 0.1206
4.2848 -0.0249
4.1553 -0.1605
4.0295 -0.2868
3.9072 -0.4044
3.7885 -0.5140
3.6731 -0.6161
3.5610 -0.7112
3.4521 -0.7998
3.3463 -0.8823
3.2435 -0.9592
3.1436 -1.0308
3.0466 -1.0975
2.9524 -1.1597
2.8609 -1.2176
2.7720 -1.2716
2.6857 -1.3219
2.6018 -1.3688
2.5204 -1.4125
2.4413 -1.4533
2.3646 -1.4913
2.2900 -1.5266
2.2177 -1.5596
2.1474 -1.5903
2.0792 -1.6190
2.0131 -1.6457
1.9488 -1.6706
1.8865 -1.6939
1.8260 -1.7155
1.7672 -1.7357
1.7103 -1.7545
1.6550 -1.7720
-1.7883
-1.8036
-1.8178
-1.8311
-1.8435
-1.8550
-1.8657
-1.8757

102
output/H2/TDDFT/tddft_blyp_fourth_excitation
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@ -1,31 +1,71 @@
15.9332 16.0642
15.6483 15.7768
15.3834 15.5128
15.1457 15.2723
14.9267 15.0535
14.7301 14.8530
14.5457 14.6676
14.3739 14.4950
14.2162 14.3339
14.0682 14.1839
13.9324 14.0444
13.8071 13.9150
13.6917 13.7949
13.5805 13.6833
13.4805 13.5794
13.3864 13.4823
13.2996 13.3915
13.1046 13.2026
12.9071 13.0028
12.7253 12.8195
12.5585 12.6509
12.4047 12.4959
12.8785 12.3533
12.1329 12.2220
12.7691 12.1010
11.9019 11.9895
12.6739 11.8866
11.7051 11.7917
11.6177 11.7040
11.5370 11.6230
11.4622 11.5481
11.4788
11.4147
11.3554
11.3005
11.2498
11.2030
11.1598
11.1200
11.0836
11.0502
11.0197
10.9918
10.9662
10.9428
10.9212
10.9012
10.8826
10.8652
10.8490
10.8337
10.8194
10.8062
10.7940
10.7828
10.7727
10.7637
10.7559
10.7492
10.7437
10.7395
10.7363
10.7342
10.7330
10.7326
10.7328
10.7333
10.7340
10.7346
10.7348
10.7344

95
output/H2/TDDFT/tddft_blyp_ninth_excitation
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@ -1,24 +1,71 @@
21.4898 21.5601
21.0566 21.1282
20.6515 20.7241
20.2732 20.3463
19.9200 19.9933
19.5906 19.6636
19.2832 19.3557
18.9961 19.0677
18.7276 18.7981
18.4761 18.5451
18.2403 18.3076
18.0194 18.0848
17.8128 17.8761
17.6203 17.6814
17.4414 17.5002
17.2758 17.3322
17.1229 17.1767
16.9818 17.0332
16.8519 16.9007
16.7323 16.7786
16.6226 16.6664
16.5222 16.5635
16.4308 16.4697
16.3479 16.3845
16.3077
16.2389
15.7457
15.4423
15.1546
14.8842
14.6321
14.3989
14.1841
13.9869
13.9514
13.9714
13.9943
14.0195
14.0467
14.0752
14.1047
14.1348
14.1652
14.1953
14.2250
14.2541
14.2821
14.3091
14.3348
14.3591
14.3819
14.4032
14.4228
14.4409
14.4572
14.4719
14.4849
14.4962
14.5058
14.5138
14.5204
14.5255
14.5293
14.5320
14.5335
14.5341
14.5339
14.5330
14.5314
14.5294
14.5269

142
output/H2/TDDFT/tddft_blyp_second_excitation
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@ -1,71 +1,71 @@
14.1116 14.1433
13.7203 13.7804
13.3102 13.3835
12.9130 13.0021
12.5312 12.6389
12.1656 12.2954
11.8146 11.9704
11.4766 11.6625
11.1498 11.3707
10.8332 11.0941
10.5263 10.8322
10.2274 10.5847
9.9368 10.3511
9.6536 10.1310
9.3774 9.9240
9.1080 9.7297
8.8443 9.5479
8.5878 9.3782
8.3373 9.2204
8.0934 9.0743
7.8559 8.9393
7.6246 8.8152
11.1696 8.7016
7.1800 8.5980
11.0913 8.5038
6.7605 8.4187
11.0243 8.3420
6.3640 8.2734
6.1742 8.2122
5.9899 8.1579
5.8110 8.1101
5.6374 8.0684
10.8636 8.0321
10.8340 8.0010
10.8035 7.9746
10.7686 7.9525
10.7318 7.9343
10.6903 7.9197
10.6475 7.9083
10.5998 7.8999
10.5504 7.8940
10.4984 7.8905
10.4442 7.8889
10.3881 7.8892
10.3304 7.8909
10.2716 7.8940
10.2133 7.8982
10.1530 7.9033
10.0948 7.9093
10.0364 7.9159
9.9806 7.9230
9.9258 7.9306
9.8740 7.9386
9.8248 7.9469
9.7773 7.9555
9.7334 7.9642
9.6924 7.9731
9.6543 7.9820
9.6192 7.9911
9.5869 8.0001
9.5576 8.0092
9.5310 8.0184
9.5073 8.0274
9.4863 8.0364
9.4674 8.0453
9.4514 8.0539
9.4373 8.0624
9.4258 8.0708
9.4166 8.0789
9.4087 8.0869
9.4032 8.0947

99
output/H2/TDDFT/tddft_blyp_seventh_excitation
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@ -1,28 +1,71 @@
21.3612 21.4677
20.6317 20.7479
19.8679 19.9914
19.0969 19.2253
18.3614 18.4925
17.6841 17.8161
17.0663 17.1977
16.5045 16.6341
15.9949 16.1216
15.6729 15.7596
15.4511 15.5380
15.2482 15.3350
15.0630 15.1497
14.8949 14.9812
14.7429 14.8288
14.6062 14.6916
14.4840 14.5689
14.3753 14.4595
14.2791 14.3626
14.1944 14.2772
14.1204 14.2024
14.0563 14.1375
14.2015 14.0820
13.9557 14.0352
13.9180 13.9967
13.8880 13.9658
13.8650 13.9420
13.8487 13.9248
13.9136
13.9081
13.9078
13.9124
13.9214
13.9346
13.8061
13.6404
13.5521
13.5107
13.4745
13.4430
13.4160
13.3933
13.3743
13.3588
13.3464
13.3367
13.3295
13.3245
13.3215
13.3201
13.3202
13.3220
13.3254
13.3305
13.3372
13.4160
13.5105
13.6039
13.6946
13.7814
13.8632
13.9395
14.0099
14.0742
14.1324
14.1846
14.2309
14.2717
14.3073
14.3381
14.3645

100
output/H2/TDDFT/tddft_blyp_sixth_excitation
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@ -1,29 +1,71 @@
18.7963 18.8728
18.3262 18.4047
17.8911 17.9715
17.4894 17.5713
17.1192 17.2024
16.7786 16.8630
16.4657 16.5509
16.1785 16.2644
15.9148 16.0012
15.6729 15.7596
15.4511 15.5380
15.2482 15.3350
15.0630 15.1497
14.8949 14.9812
14.7429 14.8288
14.6062 14.6916
14.4840 14.5689
14.3753 14.4595
14.2791 14.3626
14.1944 14.2772
14.1204 14.2024
14.0563 14.1375
14.0017 14.0820
13.9557 14.0352
13.9180 13.9967
13.6707 13.9658
13.8650 13.9420
13.3859 13.9248
13.2617 13.9136
13.9081
13.9078
13.8501
13.7768
13.7109
13.6518
13.5990
13.4892
13.3520
13.2292
13.1211
13.0285
12.9521
12.8923
12.8495
12.8236
12.8144
12.8214
12.8438
12.8805
12.9304
12.9920
13.0638
13.1440
13.2308
13.3221
13.3456
13.3557
13.3675
13.3812
13.3971
13.4153
13.4357
13.4583
13.4830
13.5096
13.5382
13.5686
13.6006
13.6340
13.6684
13.7035

93
output/H2/TDDFT/tddft_blyp_tenth_excitation
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@ -1,22 +1,71 @@
24.4403 24.5872
23.9172 24.0922
23.2963 23.5003
22.6029 22.8361
21.8998 22.1634
21.2238 21.5191
20.5780 20.9070
19.9611 20.3245
19.3729 19.7709
18.8146 19.2474
18.2883 18.7554
18.0194 18.2952
17.8128 17.8761
17.6203 17.6814
17.4414 17.5002
17.2758 17.3322
17.1229 17.1767
16.9818 17.0332
16.8519 16.9007
16.7323 16.7786
16.6226 16.6664
16.5222 16.5635
16.4697
16.3845
16.3077
16.2389
16.1775
16.1233
16.0757
16.0344
15.9992
15.9699
15.9463
15.9280
15.9148
15.9065
15.9026
15.6576
15.5030
15.3579
15.2239
15.1026
14.9958
14.9050
14.8316
14.7767
14.7408
14.7241
14.7264
14.7468
14.7840
14.8362
14.9013
14.9769
15.0604
15.1491
15.2405
15.3321
15.4220
15.5085
15.5903
15.6666
15.7368
15.8007
15.8581
15.9093
15.5001
15.3918
15.2921
15.2011
15.1179

103
output/H2/TDDFT/tddft_blyp_third_excitation
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@ -1,32 +1,71 @@
14.1436 14.1924
13.8129 13.8436
13.5387 13.5694
13.2939 13.3200
13.0613 13.0934
12.8569 12.8874
12.6676 12.6993
12.4952 12.5273
12.3390 12.3701
12.1944 12.2266
12.0635 12.0959
11.9448 11.9772
11.8371 11.8695
11.7398 11.7718
11.6506 11.6830
11.5699 11.6022
11.4964 11.5287
11.4293 11.4616
11.3676 11.4003
11.3119 11.3443
11.2605 11.2930
11.2129 11.2459
12.2617 11.2024
11.1292 11.1622
12.0104 11.1249
11.0565 11.0903
11.7964 11.0584
10.9943 11.0289
10.9663 11.0015
10.9400 10.9759
10.9146 10.9514
10.8893 10.9269
10.9016
10.8744
10.8447
10.8121
10.7763
10.7375
10.6957
10.6510
10.6036
10.5537
10.5014
10.4469
10.3907
10.3332
10.2747
10.2160
10.1576
10.0999
10.0436
9.9889
9.9364
9.8863
9.8387
9.7940
9.7522
9.7133
9.6773
9.6443
9.6142
9.5869
9.5623
9.5405
9.5212
9.5044
9.4899
9.4777
9.4677
9.4597
9.4536