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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}
%%% %%% %%% %%%
%%% FIG 1 %%%
\begin{figure*}
\includegraphics[width=0.7\linewidth]{Be}
%%% TABLE II %%%
\begin{squeezetable}
\begin{table*}
\caption{
Spin-flip excitation energies (in eV) of \ce{Be} obtained for various methods with the 6-31G basis.
\label{fig:Be}}
\end{figure*}
Spin-flip excitations (in eV) of \ce{H2} obtained for various methods with the cc-pVQZ basis.
The $GW$ calculations are performed with a HF starting point.
\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}

11340
Notebooks/sf_methods_H2.nb
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70
output/bse_eighth_excitation
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@ -1,71 +1,71 @@
22.321993
21.834884
21.382116
21.382116
20.571496
20.961674
20.571496
20.209313
19.873241
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19.270758
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15.923683
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16.067774
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16.643547
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16.496384
16.499352
16.499352
16.504644
16.502094
16.504644
16.507024
16.509256

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output/bse_fifth_excitation
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@ -1,71 +1,71 @@
19.245772
18.706960
18.209609
18.209609
17.330368
17.751568
17.330368
16.943581
16.588851
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15.966304
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14.674325
14.736410
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14.881535
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15.041103
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15.204246
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15.363726
15.284922
15.363726
15.440296
15.514387
15.514387
15.654834
15.586007
15.654834
15.720622
15.783363
15.783363
15.899082
15.842805
15.899082
15.952158
16.002020
16.002020
16.002020
16.092284
16.048715
16.092284
16.132811
16.170482
16.170482
16.122862
16.183534
16.122862
16.065785
16.011192
16.011192
15.906823
15.958276
15.906823
15.858144
15.814168
15.814168
15.747417
15.776838
15.747417
15.726354
15.713388
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15.708928
15.707925
15.708928
15.715707
15.728486
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15.758861
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15.841378
15.868827
15.898057
15.898057
15.960583
15.928740
15.960583
15.993279
16.026501

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

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

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output/bse_ninth_excitation
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@ -1,71 +1,71 @@
22.803037
22.040237
21.382116
21.382116
20.571496
20.961674
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16.659336
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16.630777
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16.623856
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output/bse_second_excitation
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@ -1,71 +1,71 @@
15.535266
15.135966
14.766536
14.766536
14.107831
14.428504
14.107831
13.659732
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12.444179
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11.722369
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10.764958
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9.064402
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8.742688
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8.156307
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8.005535
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8.097465
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9.283046
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9.403152
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9.521062
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9.636891
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9.636891
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9.750581
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9.861991
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9.861991
9.916796
9.970975
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10.077396
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10.129604
10.181124
10.181124
10.282053
10.231942
10.282053
10.331438
10.380091

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output/bse_seventh_excitation
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@ -1,71 +1,71 @@
22.321993
21.834884
21.249194
21.249194
19.730951
20.470581
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19.024877
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14.677370
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16.381064
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16.496384
16.499352
16.499352
16.504644
16.502094
16.504644
16.507024
16.509256

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output/bse_sixth_excitation
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@ -1,71 +1,71 @@
19.245772
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17.330368
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17.330368
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16.002020
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16.305568
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16.040822
16.040691
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16.049306
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16.106657
16.128529
16.128529
16.177464
16.152243
16.177464
16.203848
16.231034

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output/bse_tenth_excitation
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@ -1,71 +1,71 @@
25.822425
25.222758
24.557219
24.557219
23.131806
23.843331
23.131806
22.453235
21.810598
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20.624284
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18.228654
17.904911
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17.316796
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16.979570
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16.905455
16.845016
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16.662705
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16.650258
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16.625218
16.623568
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16.941381
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17.068920
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16.988115
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16.792125
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16.657809
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16.655048
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16.646095
16.648576
16.646095
16.643536
16.640940
16.640940
16.635768
16.638341
16.635768
16.633241
16.630777
16.630777
16.626078
16.628386
16.626078
16.623856
16.621723

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output/bse_third_excitation
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@ -1,71 +1,71 @@
16.135246
15.591600
15.072529
15.072529
14.120362
14.577957
14.120362
13.842246
13.591130
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13.125508
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13.125508
12.920596
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12.409825
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12.409825
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12.523424
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12.640608
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12.640608
12.677386
12.713735
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12.783254
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12.783254
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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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@ -1,71 +1,71 @@
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output/sf_bse_fourth_excitation
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@ -1,71 +1,71 @@
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10.362578

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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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15.951579
15.975475

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output/sf_bse_sixth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_tenth_excitation
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@ -1,71 +1,71 @@
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output/sf_bse_third_excitation
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@ -1,71 +1,71 @@
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