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EnzoMonino 2021-01-05 08:19:11 +01:00
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110
Manuscript/sfBSE.tex
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@ -609,13 +609,111 @@ All the static and dynamic BSE calculations have been performed with the softwar
\end{squeezetable} \end{squeezetable}
%%% %%% %%% %%% %%% %%% %%% %%%
%%% FIG 1 %%%
\begin{figure*} %%% TABLE II %%%
\includegraphics[width=0.7\linewidth]{Be} \begin{squeezetable}
\begin{table*}
\caption{ \caption{
Spin-flip excitation energies (in eV) of \ce{Be} obtained for various methods with the 6-31G basis. Spin-flip excitations (in eV) of \ce{H2} obtained for various methods with the cc-pVQZ basis.
\label{fig:Be}} The $GW$ calculations are performed with a HF starting point.
\end{figure*} \label{tab:H2}}
\begin{ruledtabular}
\begin{tabular}{lccccccccccccc}% seven columns now, not six...
Distance (\AA) & \multicolumn{3}{c}{SF-CIS} & \multicolumn{3}{c}{SF-TDDFT} & \multicolumn{3}{c}{SF-BSE@{\GOWO}} & \multicolumn{3}{c}{EOM-CCSD}\\ \hline
& $B {}^1 \Sigma_u^+$ & $E {}^1 \Sigma_g^+$ & $F {}^1 \Sigma_g^+$ & $B {}^1 \Sigma_u^+$ & $E {}^1 \Sigma_g^+$ & $F {}^1 \Sigma_g^+$ & $B {}^1 \Sigma_u^+$ & $E {}^1 \Sigma_g^+$ & $F {}^1 \Sigma_g^+$ & $B {}^1 \Sigma_u^+$ & $E {}^1 \Sigma_g^+$ & $F {}^1 \Sigma_g^+$ \\
\hline
0.50 & \\
0.55 & \\
0.60 & \\
0.65 & \\
0.70 & \\
0.75 & \\
0.80 & \\
0.85 & \\
0.90 & \\
0.95 & \\
1.00 & \\
1.05 & \\
1.10 & \\
1.15 & \\
1.20 & \\
1.25 & \\
1.30 & \\
1.35 & \\
1.40 & \\
1.45 & \\
1.50 & \\
1.55 & \\
1.60 & \\
1.65 & \\
1.70 & \\
1.75 & \\
1.80 & \\
1.85 & \\
1.90 & \\
1.95 & \\
2.00 & \\
2.05 & \\
2.10 & \\
2.15 & \\
2.20 & \\
2.25 & \\
2.30 & \\
2.35 & \\
2.40 & \\
2.45 & \\
2.50 & \\
2.55 & \\
2.60 & \\
2.65 & \\
2.70 & \\
2.75 & \\
2.80 & \\
2.85 & \\
2.90 & \\
2.95 & \\
3.00 & \\
3.05 & \\
3.10 & \\
3.15 & \\
3.20 & \\
3.25 & \\
3.30 & \\
3.35 & \\
3.40 & \\
3.45 & \\
3.50 & \\
3.55 & \\
3.60 & \\
3.65 & \\
3.70 & \\
3.75 & \\
3.80 & \\
3.85 & \\
3.90 & \\
3.95 & \\
4.00 & \\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
%%% %%% %%% %%%
%%% FIG 1 %%%
%\begin{figure*}
%\includegraphics[width=0.7\linewidth]{Be}
%\caption{
%Spin-flip excitation energies (in eV) of \ce{Be} obtained for various methods with the 6-31G basis.
%\label{fig:Be}}
%\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion} \section{Conclusion}

11342
Notebooks/sf_methods_H2.nb
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70
output/bse_eighth_excitation
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@ -1,71 +1,71 @@
22.321993 22.321993
21.834884
21.382116 21.382116
21.382116 20.961674
20.571496
20.571496 20.571496
20.209313
19.873241 19.873241
19.873241 19.561059
19.270758
19.270758 19.270758
19.000328
18.748326 18.748326
18.748326 18.513496
18.295028
18.295028 18.295028
18.092377
17.839636 17.839636
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16.864123
16.864123 16.864123
16.510354
16.246453 16.246453
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15.923683
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15.840199
15.795415 15.795415
15.795415 15.781756
15.792771
15.792771 15.792771
15.823405
15.869428 15.869428
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15.994383
15.994383 15.994383
16.067774
16.145149 16.145149
16.145149 16.225127
16.306395
16.306395 16.306395
16.383923
16.498966 16.498966
16.498966 16.613913
16.623678
16.623678 16.623678
16.625182
16.627377 16.627377
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16.627377
16.633204
16.633204 16.633204
16.636529
16.640046 16.640046
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16.646670
16.646670 16.646670
16.614516
16.532052 16.532052
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16.376855
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16.359266
16.377229 16.377229
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16.407680
16.407680 16.407680
16.420439
16.431739 16.431739
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16.450529
16.450529 16.450529
16.458296
16.465153 16.465153
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16.476610
16.476610 16.476610
16.481418
16.485730 16.485730
16.485730 16.489622
16.493155
16.493155 16.493155
16.496384
16.499352 16.499352
16.499352 16.502094
16.504644
16.504644 16.504644
16.507024
16.509256 16.509256

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output/bse_fifth_excitation
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@ -1,71 +1,71 @@
19.245772 19.245772
18.706960
18.209609 18.209609
18.209609 17.751568
17.330368
17.330368 17.330368
16.943581
16.588851 16.588851
16.588851 16.263816
15.966304
15.966304 15.966304
15.695010
15.449510 15.449510
15.449510 15.222606
15.013981
15.013981 15.013981
14.828426
14.657456 14.657456
14.657456 14.581836
14.572057
14.572057 14.572057
14.587878
14.623553 14.623553
14.623553 14.674325
14.736410
14.736410 14.736410
14.806403
14.881535 14.881535
14.881535 14.960315
15.041103
15.041103 15.041103
15.122687
15.204246 15.204246
15.204246 15.284922
15.363726
15.363726 15.363726
15.440296
15.514387 15.514387
15.514387 15.586007
15.654834
15.654834 15.654834
15.720622
15.783363 15.783363
15.783363 15.842805
15.899082
15.899082 15.899082
15.952158
16.002020 16.002020
16.002020 16.048715
16.002020
16.092284
16.092284 16.092284
16.132811
16.170482 16.170482
16.170482 16.183534
16.122862
16.122862 16.122862
16.065785
16.011192 16.011192
16.011192 15.958276
15.906823
15.906823 15.906823
15.858144
15.814168 15.814168
15.814168 15.776838
15.747417
15.747417 15.747417
15.726354
15.713388 15.713388
15.713388 15.707925
15.708928
15.708928 15.708928
15.715707
15.728486 15.728486
15.728486 15.748157
15.758861
15.758861 15.758861
15.777328
15.794364 15.794364
15.794364 15.816206
15.841378
15.841378 15.841378
15.868827
15.898057 15.898057
15.898057 15.928740
15.960583
15.960583 15.960583
15.993279
16.026501 16.026501

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output/bse_first_excitation
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@ -1,71 +1,71 @@
14.341586 14.341586
13.585871
12.839047 12.839047
12.839047 12.105937
11.386414
11.386414 11.386414
10.676177
9.991937 9.991937
9.991937 9.318601
8.664235
8.664235 8.664235
8.031234
7.421610 7.421610
7.421610 6.836753
6.277424
6.277424 6.277424
5.744214
5.235828 5.235828
5.235828 5.105209
5.182132
5.182132 5.182132
5.293665
5.430799 5.430799
5.430799 5.586037
5.753084
5.753084 5.753084
5.927270
6.104328 6.104328
6.104328 6.281216
6.455803
6.455803 6.455803
6.626447
6.792024 6.792024
6.792024 6.951746
7.105186
7.105186 7.105186
7.251958
7.392386 7.392386
7.392386 7.526376
7.654282
7.654282 7.654282
7.776245
7.892770 7.892770
7.892770 8.004093
8.110581
8.110581 8.110581
8.212545
8.310303 8.310303
8.310303 8.404123
8.310303
8.494407
8.494407 8.494407
8.581394
8.665348 8.665348
8.665348 8.746531
8.825175
8.825175 8.825175
8.901488
8.975638 8.975638
8.975638 9.047770
9.118012
9.118012 9.118012
9.186495
9.253356 9.253356
9.253356 9.318731
9.382767
9.382767 9.382767
9.445587
9.507297 9.507297
9.507297 9.567983
9.627708
9.627708 9.627708
9.686524
9.744473 9.744473
9.744473 9.801587
9.857890
9.857890 9.857890
9.913401
9.968133 9.968133
9.968133 10.022098
10.075301
10.075301 10.075301
10.127749
10.179446 10.179446
10.179446 10.230391
10.280592
10.280592 10.280592
10.330040
10.378737 10.378737

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output/bse_fourth_excitation
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@ -1,71 +1,71 @@
17.699002 17.699002
17.312285
16.956720 16.956720
16.956720 16.631803
16.334876
16.334876 16.334876
16.062701
15.811894 15.811894
15.811894 15.579848
15.364959
15.364959 15.364959
15.165991
14.981936 14.981936
14.981936 14.811671
14.654160
14.654160 14.654160
14.508141
14.372488 14.372488
14.372488 14.168176
13.969314
13.969314 13.969314
13.811704
13.687336 13.687336
13.687336 13.589531
13.512163
13.512163 13.512163
13.451996
13.403889 13.403889
13.403889 13.365442
13.334834
13.334834 13.334834
13.310661
13.291984 13.291984
13.291984 13.278035
13.268264
13.268264 13.268264
13.261108
13.257468 13.257468
13.257468 13.255496
13.255136
13.255136 13.255136
13.254160
13.254326 13.254326
13.254326 13.254106
13.253907
13.253907 13.253907
13.253693
13.253430 13.253430
13.253430 13.252633
13.253430
13.253195
13.253195 13.253195
13.254351
13.255862 13.255862
13.255862 13.257760
13.259895
13.259895 13.259895
13.262016
13.263804 13.263804
13.263804 13.264915
13.264994
13.264994 13.264994
13.263814
13.261147 13.261147
13.261147 13.256756
13.250651
13.250651 13.250651
13.242847
13.233419 13.233419
13.233419 13.222505
13.210290
13.210290 13.210290
13.196985
13.182824 13.182824
13.182824 13.168056
13.152800
13.152800 13.152800
13.137359
13.121820 13.121820
13.121820 13.106422
13.091239
13.091239 13.091239
13.076395
13.062002 13.062002
13.062002 13.048043
13.034792
13.034792 13.034792
13.021961
13.009723 13.009723

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output/bse_ninth_excitation
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@ -1,71 +1,71 @@
22.803037 22.803037
22.040237
21.382116 21.382116
21.382116 20.961674
20.571496
20.571496 20.571496
20.209313
19.873241 19.873241
19.873241 19.561059
19.270758
19.270758 19.270758
19.000328
18.748326 18.748326
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18.295028
18.295028 18.295028
18.092377
17.904911 17.904911
17.904911 17.685352
17.482642
17.482642 17.482642
17.316796
17.181177 17.181177
17.181177 17.070257
16.979570
16.979570 16.979570
16.905455
16.845016 16.845016
16.845016 16.795934
16.756263
16.756263 16.756263
16.724365
16.698897 16.698897
16.698897 16.678675
16.662705
16.662705 16.662705
16.650258
16.640602 16.640602
16.640602 16.633437
16.628407
16.628407 16.628407
16.625218
16.623568 16.623568
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16.623678
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16.625182
16.627377 16.627377
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16.627377
16.633204
16.633204 16.633204
16.636529
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16.646670
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16.649488
16.652123 16.652123
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16.656341
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16.657809
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16.655048
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16.653107
16.650931 16.650931
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16.646095
16.646095 16.646095
16.643536
16.640940 16.640940
16.640940 16.638341
16.635768
16.635768 16.635768
16.633241
16.630777 16.630777
16.630777 16.628386
16.626078
16.626078 16.626078
16.623856
16.621723 16.621723

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output/bse_second_excitation
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@ -1,71 +1,71 @@
15.535266 15.535266
15.135966
14.766536 14.766536
14.766536 14.428504
14.107831
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13.659732
13.236480 13.236480
13.236480 12.831162
12.444179
12.444179 12.444179
12.074727
11.722369 11.722369
11.722369 11.386804
11.067720
11.067720 11.067720
10.764958
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9.469594
9.469594 9.469594
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8.742688 8.742688
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8.298790
8.298790 8.298790
8.156307
8.054290 8.054290
8.054290 7.986153
7.945748
7.945748 7.945748
7.927887
7.928221 7.928221
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7.969745
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8.005535
8.048635 8.048635
8.048635 8.097465
8.150834
8.150834 8.150834
8.207627
8.267106 8.267106
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8.391394
8.391394 8.391394
8.455231
8.519693 8.519693
8.519693 8.584506
8.519693
8.649461
8.649461 8.649461
8.714391
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8.908013
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8.971896
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9.035316 9.098200
9.160463
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9.222079
9.283046 9.283046
9.283046 9.343389
9.403152
9.403152 9.403152
9.462369
9.521062 9.521062
9.521062 9.579238
9.636891
9.636891 9.636891
9.694011
9.750581 9.750581
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9.861991
9.861991 9.861991
9.916796
9.970975 9.970975
9.970975 10.024516
10.077396
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10.129604
10.181124 10.181124
10.181124 10.231942
10.282053
10.282053 10.282053
10.331438
10.380091 10.380091

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output/bse_seventh_excitation
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@ -1,71 +1,71 @@
22.321993 22.321993
21.834884
21.249194 21.249194
21.249194 20.470581
19.730951
19.730951 19.730951
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17.285029
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16.786107
16.330053 16.330053
16.330053 15.914499
15.535744
15.535744 15.535744
15.190503
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14.677370
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14.835157
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14.925998
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15.258587
15.258587 15.258587
15.380798
15.506048 15.506048
15.506048 15.633124
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15.887312
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16.261109
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16.381064
16.455925 16.455925
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16.548012
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16.387229
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16.316941
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16.339304
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16.407680
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16.420439
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16.450529
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16.458296
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16.476610
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16.481418
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16.493155
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16.496384
16.499352 16.499352
16.499352 16.502094
16.504644
16.504644 16.504644
16.507024
16.509256 16.509256

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output/bse_sixth_excitation
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@ -1,71 +1,71 @@
19.245772 19.245772
18.706960
18.209609 18.209609
18.209609 17.751568
17.330368
17.330368 17.330368
16.943581
16.588851 16.588851
16.588851 16.263816
15.966304
15.966304 15.966304
15.695010
15.449510 15.449510
15.449510 15.222606
15.013981
15.013981 15.013981
14.828426
14.657456 14.657456
14.657456 14.581836
14.572057
14.572057 14.572057
14.587878
14.623553 14.623553
14.623553 14.674325
14.736410
14.736410 14.736410
14.806403
14.881535 14.881535
14.881535 14.960315
15.041103
15.041103 15.041103
15.122687
15.204246 15.204246
15.204246 15.284922
15.363726
15.363726 15.363726
15.440296
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15.654834
15.654834 15.654834
15.720622
15.783363 15.783363
15.783363 15.842805
15.899082
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15.952158
16.002020 16.002020
16.002020 16.048715
16.002020
16.092284
16.092284 16.092284
16.132811
16.170482 16.170482
16.170482 16.205301
16.237110
16.237110 16.237110
16.266196
16.292885 16.292885
16.292885 16.317218
16.339304
16.339304 16.339304
16.305568
16.240825 16.240825
16.240825 16.184367
16.137213
16.137213 16.137213
16.099586
16.071063 16.071063
16.071063 16.050939
16.038146
16.038146 16.038146
16.031953
16.032520 16.032520
16.032520 16.040691
16.040822
16.040822 16.040822
16.049306
16.057027 16.057027
16.057027 16.070088
16.086996
16.086996 16.086996
16.106657
16.128529 16.128529
16.128529 16.152243
16.177464
16.177464 16.177464
16.203848
16.231034 16.231034

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output/bse_tenth_excitation
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@ -1,71 +1,71 @@
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output/bse_third_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_eighth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_fifth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_first_excitation
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output/sf_bse_fourth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_ninth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_second_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_seventh_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_sixth_excitation
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@ -1,71 +1,71 @@
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11.848579
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11.941011 11.941011
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12.024500
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12.219823 12.219823
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12.363325
12.352264 12.352264

70
output/sf_bse_tenth_excitation
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@ -1,71 +1,71 @@
16.582112 16.582112
16.930358
16.699057 16.699057
16.699057 16.371195
16.412408
16.412408 16.412408
16.605828
16.808714 16.808714
16.808714 16.992161
17.148613
17.148613 17.148613
17.273471
17.369991 17.369991
17.369991 17.448857
17.532428
17.532428 17.532428
17.664549
17.464470 17.464470
17.464470 17.160586
17.051960
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16.983570
16.917257 16.917257
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16.783804
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16.719558
16.659554 16.659554
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16.288590
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16.289006
16.289337 16.289337

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output/sf_bse_third_excitation
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@ -1,71 +1,71 @@
2.074277 2.074277
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2.562185 2.684298
2.929564
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3.271241
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4.258867
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