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sf-tddft excitations

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This commit is contained in:
EnzoMonino 2020-11-26 18:20:48 +01:00
parent e32db236ca
commit 87c4452767
10 changed files with 510 additions and 0 deletions
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51
output/sf_tddft_eighth_excitation Normal file
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25.8378
23.5677
21.4692
19.6397
18.0732
18.1467
18.8809
19.5879
20.2615
20.9021
21.5143
21.5205
21.1502
20.8667
20.6646
20.5390
20.4819
20.4769
20.4976
20.5170
20.5216
20.5142
20.5028
20.4980
20.5061
20.5305
20.5717
20.6276
20.6944
20.7670
20.8406
20.9109
20.9747
21.0301
21.0766
21.1150
21.1463
21.1723
21.1944
21.2141
21.2326
21.2505
21.2686
21.2872
21.3064
21.3262
21.3467
21.3677
21.3891
21.4105
21.4319

51
output/sf_tddft_fifth_excitation Normal file
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14.7107
15.2781
15.8960
15.8083
15.7138
15.6806
15.6137
14.6599
13.8781
13.4613
13.8164
14.3239
14.7968
15.2125
15.5703
15.8767
16.1374
16.3533
16.5204
16.6280
16.6789
16.7129
16.7266
16.7046
16.6716
16.6336
16.5945
16.5565
16.5209
16.4886
16.4600
16.4353
16.4147
16.3979
16.3848
16.3752
16.3686
16.3648
16.3632
16.3633
16.3646
16.3667
16.3691
16.3718
16.3743
16.3767
16.3788
16.3807
16.3823
16.3836
16.3846

51
output/sf_tddft_first_excitation Normal file
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-9.2230
-7.7015
-6.2316
-4.8421
-3.5569
-2.3899
-1.3456
-0.4210
0.3910
1.0997
1.7149
2.2464
2.7029
3.0929
3.4239
3.7029
3.9362
4.1298
4.2889
4.4185
4.5234
4.6075
4.6744
4.7272
4.7686
4.8012
4.8266
4.8464
4.8617
4.8735
4.8827
4.8900
4.8957
4.9002
4.9036
4.9063
4.9084
4.9101
4.9115
4.9127
4.9136
4.9143
4.9149
4.9154
4.9157
4.9159
4.9162
4.9164
4.9166
4.9167
4.9168

51
output/sf_tddft_fourth_excitation Normal file
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8.1657
7.9533
7.8372
8.1205
9.0552
9.9722
10.8413
11.6366
12.3272
12.7038
12.3497
11.8730
11.4462
11.0805
10.7729
10.5182
10.3108
10.1453
10.0163
9.9190
9.8488
9.8014
9.7731
9.7604
9.7604
9.7709
9.7896
9.8148
9.8448
9.8786
9.9151
9.9536
9.9934
10.0338
10.0743
10.1147
10.1545
10.1937
10.2320
10.2693
10.3055
10.3404
10.3741
10.4065
10.4376
10.4675
10.4962
10.5239
10.5505
10.5760
10.6006

51
output/sf_tddft_ninth_excitation Normal file
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26.6044
25.3555
23.8291
22.6025
21.6539
20.9491
20.4420
20.0857
20.2615
20.9021
21.5143
22.1026
22.6675
23.2044
23.7046
23.5683
23.3760
23.3221
23.4330
23.7122
24.1255
24.6082
25.0897
25.5145
25.8114
25.8355
25.8517
25.8624
25.8695
25.8743
25.8775
25.8799
25.8816
25.8828
25.8837
25.8843
25.8847
25.8851
25.8854
25.8857
25.8859
25.8861
25.8862
25.8863
25.8863
25.8864
25.8864
25.8864
25.8865
25.8866
25.8867

51
output/sf_tddft_second_excitation Normal file
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3.7028
3.9647
4.2369
4.4981
4.7271
4.9078
5.0343
5.1118
5.1512
5.1640
5.1595
5.1446
5.1241
5.1011
5.0777
5.0551
5.0341
5.0151
4.9983
4.9836
4.9710
4.9603
4.9513
4.9438
4.9376
4.9325
4.9284
4.9252
4.9226
4.9205
4.9189
4.9178
4.9170
4.9165
4.9161
4.9158
4.9157
4.9156
4.9157
4.9158
4.9160
4.9161
4.9162
4.9163
4.9164
4.9165
4.9166
4.9167
4.9168
4.9169
4.9170

51
output/sf_tddft_seventh_excitation Normal file
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15.6650
15.8771
15.9364
16.6531
17.3981
18.1467
18.8809
19.5879
19.8452
19.6989
19.6312
19.6254
19.6639
19.7337
19.8298
19.9518
20.0963
20.2495
20.3860
20.4791
20.5181
20.5137
20.4890
20.4627
20.4490
20.4554
20.4842
20.5333
20.5983
20.6734
20.7524
20.8302
20.9025
20.9669
21.0222
21.0688
21.1078
21.1405
21.1686
21.1934
21.2161
21.2375
21.2585
21.2794
21.3004
21.3217
21.3434
21.3652
21.3872
21.4092
21.4309

51
output/sf_tddft_sixth_excitation Normal file
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14.7107
15.2781
15.9364
16.6531
17.3981
16.7423
15.7003
15.7491
15.8127
15.8837
15.9582
16.0341
16.1097
16.1842
16.2585
16.3338
16.4110
16.4887
16.5629
16.6360
16.7028
16.7294
16.7297
16.7311
16.7200
16.6995
16.6723
16.6408
16.6069
16.5723
16.5387
16.5072
16.4788
16.4540
16.4331
16.4161
16.4029
16.3931
16.3862
16.3819
16.3794
16.3783
16.3782
16.3788
16.3797
16.3807
16.3819
16.3830
16.3839
16.3848
16.3855

51
output/sf_tddft_tenth_excitation Normal file
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26.6044
27.1628
27.5860
27.7005
27.2958
26.2395
25.0923
24.0948
23.2561
22.5593
21.9861
22.1026
22.6675
23.2044
23.7046
24.1579
24.5552
24.8903
24.9934
25.0343
25.2353
25.5288
25.7213
25.7752
25.8114
25.8355
25.8517
25.8624
25.8695
25.8743
25.8775
25.8799
25.8816
25.8828
25.8837
25.8843
25.8847
25.8851
25.8854
25.8857
25.8859
25.8861
25.8862
25.8863
25.8863
25.8864
25.8864
25.8864
25.8865
25.8866
25.8867

51
output/sf_tddft_third_excitation Normal file
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5.4974
6.3125
7.1971
7.7993
7.8240
7.8981
8.0063
8.1330
8.2655
8.3948
8.5163
8.6281
8.7301
8.8233
8.9090
8.9883
9.0624
9.1322
9.1984
9.2618
9.3229
9.3821
9.4399
9.4963
9.5517
9.6063
9.6602
9.7132
9.7652
9.8164
9.8666
9.9159
9.9641
10.0111
10.0568
10.1012
10.1442
10.1858
10.2260
10.2648
10.3021
10.3378
10.3722
10.4050
10.4365
10.4667
10.4957
10.5235
10.5502
10.5758
10.6005