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remove tddft qchem results

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This commit is contained in:
EnzoMonino 2021-01-19 14:37:10 +01:00
parent 5f2b87cd35
commit a9c5953927
10 changed files with 0 additions and 710 deletions
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71
output/H2/TDDFT/tddft_eighth_excitation
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21.9204
21.4348
20.9818
20.5594
20.1659
19.7993
19.4579
19.1397
18.8426
18.5651
18.3055
18.0628
17.8364
17.5671
17.1706
16.8010
16.4569
16.1371
15.8404
15.5656
15.3113
15.2734
14.8591
14.6586
14.4737
14.3030
14.1457
14.0005
13.8666
13.7430
13.6842
13.6922
13.7052
13.7228
13.7445
13.7698
13.7982
13.8291
13.8620
13.8964
13.9318
13.9678
14.0039
14.0397
14.0749
14.1091
14.1420
14.1734
14.2031
14.2310
14.2568
14.2806
14.3022
14.3216
14.3389
14.3542
14.3674
14.3787
14.3882
14.3959
14.4020
14.4066
14.4099
14.4119
14.4129
14.4128
14.4120
14.4103
14.4081
16.1441
16.1464

71
output/H2/TDDFT/tddft_fifth_excitation
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19.1337
18.6138
18.1335
17.6905
17.2826
16.9075
16.5632
16.2472
15.9573
15.6916
15.4481
15.2254
15.0223
14.7979
14.4915
14.2088
13.9476
13.7059
13.4820
13.2745
13.1272
13.8861
12.9664
12.8930
12.8240
12.7595
12.6995
12.6440
12.5929
12.5459
12.5022
12.4609
12.4211
12.3819
12.3428
12.3036
12.2642
12.2248
12.1856
12.1466
12.1077
12.0685
12.0286
11.9874
11.9442
11.8985
11.8498
11.7981
11.7434
11.6861
11.6268
11.5662
11.5049
11.4438
11.3835
11.3245
11.2674
11.2125
11.1600
11.1103
11.0635
11.0197
10.9789
10.9413
10.9068
10.8754
10.8470
10.8215
10.7989
15.2290
15.2773

71
output/H2/TDDFT/tddft_first_excitation
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13.7914
13.0642
12.3404
11.6207
10.9070
10.2015
9.5070
8.8266
8.1636
7.5210
6.9013
6.3064
5.7377
5.1959
4.6813
4.1938
3.7327
3.2974
2.8870
2.5004
2.1365
3.9218
1.4722
1.1695
0.8849
0.6174
0.3658
0.1292
-0.0933
-0.3027
-0.4997
-0.6852
-0.8599
-1.0246
-1.1797
-1.3260
-1.4640
-1.5943
-1.7173
-1.8336
-1.9434
-2.0473
-2.1455
-2.2385
-2.3265
-2.4099
-2.4889
-2.5638
-2.6349
-2.7024
-2.7664
-2.8273
-2.8851
-2.9401
-2.9924
-3.0422
-3.0896
-3.1348
-3.1779
-3.2190
-3.2581
-3.2955
-3.3311
-3.3651
-3.3976
-3.4287
-3.4585
-3.4869
-3.5141
7.5419
7.5794

71
output/H2/TDDFT/tddft_fourth_excitation
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16.8959
16.5328
16.1987
15.8933
15.6142
15.3581
15.1217
14.9024
14.6986
14.5093
14.3337
14.1710
14.0202
13.8800
13.7497
13.6281
13.5146
13.4083
13.3086
13.2151
13.0819
13.0042
12.7371
12.5828
12.4392
12.3056
12.1811
12.0651
11.9569
11.8559
11.7615
11.6734
11.5909
11.5139
11.4418
11.3745
11.3116
11.2529
11.1982
11.1473
11.0999
11.0560
11.0151
10.9770
10.9415
10.9082
10.8768
10.8472
10.8192
10.7926
10.7673
10.7435
10.7210
10.6998
10.6799
10.6615
10.6445
10.6290
10.6150
10.6026
10.5916
10.5820
10.5738
10.5666
10.5603
10.5548
10.5498
10.5451
10.5404
12.3220
12.3143

71
output/H2/TDDFT/tddft_ninth_excitation
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22.2536
21.4939
20.9818
20.5594
20.1659
19.7993
19.4579
19.1397
18.8426
18.5651
18.3055
18.0628
17.8364
17.6256
17.4301
17.2493
17.0825
16.9289
16.7877
16.6579
16.5391
16.5326
16.3320
16.2430
16.1631
16.0918
15.8382
15.5019
15.1813
14.8781
14.5935
14.3279
14.0815
13.8535
13.7445
13.7698
13.7982
13.8291
13.8620
13.8964
13.9318
13.9678
14.0039
14.0397
14.0749
14.1091
14.1420
14.1734
14.2031
14.2310
14.2568
14.2806
14.3022
14.3216
14.3389
14.3542
14.3674
14.3787
14.3882
14.3959
14.4020
14.4066
14.4099
14.4119
14.4129
14.4128
14.4120
14.4103
14.4081
16.2626
16.2605

71
output/H2/TDDFT/tddft_second_excitation
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14.8853
14.5173
14.1795
13.7844
13.3389
12.9158
12.5137
12.1310
11.7664
11.4190
11.0881
10.7732
10.4737
10.1891
9.9190
9.6631
9.4210
9.1925
8.9771
8.7747
8.5848
8.1604
8.2413
8.0868
7.9431
7.8099
7.6865
7.5726
7.4677
7.3712
7.2827
7.2017
7.1278
7.0606
6.9996
6.9444
6.8947
6.8500
6.8100
6.7743
6.7427
6.7148
6.6903
6.6689
6.6503
6.6343
6.6207
6.6092
6.5997
6.5920
6.5859
6.5813
6.5780
6.5759
6.5748
6.5747
6.5755
6.5770
6.5793
6.5822
6.5856
6.5896
6.5940
6.5988
6.6039
6.6092
6.6148
6.6205
6.6262
7.5645
7.5999

71
output/H2/TDDFT/tddft_seventh_excitation
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21.9204
21.4348
20.7149
19.9385
19.2008
18.5203
17.8969
17.3263
16.8043
16.3273
15.8919
15.4945
15.1311
14.8378
14.6710
14.5209
14.3867
14.2673
14.1616
14.0686
13.9876
14.4484
13.8580
13.8082
13.7676
13.7355
13.7114
13.6948
13.6850
13.6816
13.6842
13.6922
13.7052
13.7228
13.6432
13.4497
13.2727
13.1122
12.9874
12.9342
12.8858
12.8420
12.8023
12.7664
12.7339
12.7044
12.6775
12.6531
12.6309
12.6439
12.7148
12.7963
12.8861
12.9821
13.0822
13.1844
13.2871
13.3885
13.4872
13.5819
13.6714
13.7548
13.8314
13.9009
13.9632
14.0186
14.0676
14.1105
14.1480
16.1441
16.1464

71
output/H2/TDDFT/tddft_sixth_excitation
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19.1337
18.6138
18.1335
17.6905
17.2826
16.9075
16.5632
16.2472
15.9573
15.6916
15.4481
15.2254
15.0223
14.8378
14.6710
14.5209
14.3867
14.2673
14.1616
14.0686
13.9876
14.4484
13.8580
13.8082
13.7676
13.7355
13.7114
13.6948
13.6850
13.6816
13.6290
13.5238
13.4268
13.3373
13.2550
13.1792
13.1095
13.0457
12.9688
12.8432
12.7365
12.6493
12.5823
12.5356
12.5090
12.5017
12.5129
12.5412
12.5854
12.6107
12.5926
12.5765
12.5624
12.5502
12.5400
12.5318
12.5258
12.5220
12.5205
12.5215
12.5248
12.5306
12.5386
12.5488
12.5608
12.5746
12.5899
12.6065
12.6239
15.3693
15.4136

71
output/H2/TDDFT/tddft_tenth_excitation
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25.2421
24.6574
23.9951
23.2763
22.5568
21.8694
21.2175
20.5984
20.0111
19.4565
18.9353
18.4476
17.9921
17.6256
17.4301
17.2493
17.0825
16.9289
16.7877
16.6579
16.5391
16.5326
16.3320
16.2430
16.1631
16.0918
16.0287
15.9733
15.9252
15.8839
15.8491
15.8206
15.7981
15.7812
15.7698
15.7634
15.6699
15.4909
15.3214
15.1627
15.0164
14.8845
14.7687
14.6707
14.5919
14.5335
14.4960
14.4795
14.4835
14.5070
14.5485
14.6056
14.6760
14.7568
14.8455
14.9205
14.8720
14.8273
14.7860
14.7479
14.7130
14.6809
14.6514
14.6244
14.5997
14.5770
14.5563
14.5372
14.5198
16.2626
16.2605

71
output/H2/TDDFT/tddft_third_excitation
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15.2526
14.7415
14.2523
13.8706
13.5885
13.3307
13.0947
12.8782
12.6796
12.4977
12.3312
12.1790
12.0400
11.9129
11.7968
11.6905
11.5932
11.5039
11.4221
11.3470
11.2781
11.7645
11.1561
11.1021
11.0522
11.0062
10.9639
10.9251
10.8894
10.8565
10.8255
10.7953
10.7649
10.7331
10.6989
10.6616
10.6208
10.5763
10.5277
10.4751
10.4182
10.3572
10.2923
10.2237
10.1522
10.0784
10.0032
9.9276
9.8523
9.7782
9.7060
9.6363
9.5694
9.5058
9.4457
9.3893
9.3366
9.2876
9.2423
9.2008
9.1628
9.1284
9.0974
9.0697
9.0451
9.0236
9.0050
8.9892
8.9759
12.3014
12.2946