small modifications in tables
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\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
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\documentclass[aip,jcp,reprint,onecolumn,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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@ -201,14 +201,13 @@
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\begin{table*}
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\caption{Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$ and $\text{E}\,{}^1\Sigma_g^+$ states of \ce{H2} obtained with the cc-pVQZ basis at the CIS, TD-BH\&HLYP, BSE@{\GOWO}, and EOM-CCSD levels of theory.}
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\begin{ruledtabular}
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\begin{tabular}{lrrrrrrrr}
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&\mc{2}{c}{CIS} & \mc{2}{c}{BH\&HLYP} & \mc{2}{c}{BSE@{\GOWO}} & \mc{2}{c}{EOM-CCSD} \\
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& \mc{2}{c}{$\Delta$ E \text{(eV)}} & \mc{2}{c}{$\Delta$ E \text{(eV)}} & \mc{2}{c}{$\Delta$ E \text{(eV)}} &\mc{2}{c}{$\Delta$ E \text{(eV)}} \\
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\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9}
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Distance (\AA) & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ \\
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$R(\ce{H-H})$ (\AA) & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ \\
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\hline
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\\
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$0 .5$ & $15 .942$ & $17 .398$ & $15 .253$ & $16 .896$ & $15 .535$ & \
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$16 .135$ & $15 .703$ & $16 .737$ \\
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$0 .6$ & $14 .791$ & $16 .579$ & $14 .18$ & $16 .199$ & $14 .767$ & \
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@ -286,15 +285,14 @@ $13.$ & $9 .6415$ & $12 .8$ \\
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\end{table*}
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\begin{table*}
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\caption{Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$, $\text{E}\,{}^1\Sigma_g^+$, and $\text{F}\,{}^1\Sigma_g^+$ states of \ce{H2} obtained with the cc-pVQZ basis at the SF-CIS, SF-TD-BH\&HLYP, SF-BSE@{\GOWO}, and EOM-CCSD levels of theory.
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All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference.}
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\begin{ruledtabular}
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\begin{tabular}{lrrrrrrrrrrrrrrrrrrrrr}
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&\mc{3}{c}{SF-CIS} & \mc{3}{c}{SF-BH\&HLYP} & \mc{3}{c}{SF-BSE@{\GOWO}}& \mc{3}{c}{EOM-CCSD}\\
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& \mc{3}{c}{$\Delta$ E \text{(eV)}} &\mc{3}{c}{$\Delta$ E \text{(eV)}} &\mc{3}{c}{$\Delta$ E \text{(eV)}}
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&\mc{3}{c}{$\Delta E$ \text{(eV)}} \\
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\cline{2-4} \cline{5-7} \cline{8-10} \cline{11-13}
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Distance (\AA) & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ & $ 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^+$\\
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$R(\ce{H-H})$ (\AA) & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$& $\text{B}\, ^1 \Sigma_u^+$ & $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$& $\text{B}\, ^1 \Sigma_u^+$ & $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$& $\text{B}\, ^1 \Sigma_u^+$ & $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$\\
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\hline
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\\
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$0 .5$ & $14 .829$ & $15 .279$ & $28 .726$ & $17 .276$ & $13 .506$ & \
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$27 .846$ & $16 .208$ & $16 .026$ & $29 .398$ & $15 .703$ & $17 .126$ \
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& $29 .997$ \\
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@ -408,14 +406,14 @@ $4.$ & $11 .038$ & $12 .848$ & $11 .051$ & $4 .9822$ & $9 .5238$ & $4 \
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\end{table*}
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\begin{table*}
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\caption{Expectation value of the spin operator $\expval{\hat{S}^2}$ of the $\text{B}\,{}^1\Sigma_u^+$, $\text{E}\,{}^1\Sigma_g^+$, and $\text{F}\,{}^1\Sigma_g^+$ states of \ce{H2} obtained with the cc-pVQZ basis at the SF-CIS, SF-TD-BH\&HLYP, SF-BSE@{\GOWO}, and EOM-CCSD levels of theory.
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All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference.}
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\begin{ruledtabular}
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\begin{tabular}{lrrrrrrrrrrrr}
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&\mc{3}{c}{SF-CIS} & \mc{3}{c}{SF-BH\&HLYP} & \mc{3}{c}{SF-BSE@{\GOWO}}\\
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& \mc{3}{c}{$\expval{\hat{S}^2}$} & \mc{3}{c}{$\expval{\hat{S}^2}$} & \mc{3}{c}{$\expval{\hat{S}^2}$} \\
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\cline{2-4} \cline{5-7} \cline{8-10} \cline{11-13}
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Distance (\AA) & $B ^1 \Sigma_u^+$& $E ^1 \Sigma_g^+$ & $ 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^+$\\
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$R(\ce{H-H})$ (\AA) & $\text{B}\, ^1 \Sigma_u^+$& $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$& $\text{B}\, ^1 \Sigma_u^+$ & $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$& $\text{B}\, ^1 \Sigma_u^+$ & $\text{E}\, ^1 \Sigma_g^+$ & $ \text{F}\,^1 \Sigma_g^+$\\
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\hline
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\\
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$0 .5$ & $0 .0472$ & $0 .9825$ & $0 .987$ & $0 .8926$ & $0 .9746$ & \
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$1.$ & $0 .1904$ & $0 .9774$ & $0 .9936$ \\
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$0 .6$ & $0 .0735$ & $0 .9849$ & $0 .9664$ & $0 .8418$ & $0 .9734$ & \
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@ -494,13 +492,13 @@ $4.$ & $0 .3189$ & $0 .8867$ & $0 .3328$ & $0 .2172$ & $0 .9453$ & $0 \
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%%% FIG 2 %%%
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\begin{figure}
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\includegraphics[width=\linewidth]{H2_B3LYP}
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\includegraphics[width=0.5\linewidth]{H2_B3LYP}
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\hspace{0.05\linewidth}
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\\
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\includegraphics[width=\linewidth]{H2_BLYP}
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\includegraphics[width=0.5\linewidth]{H2_BLYP}
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\vspace{0.025\linewidth}
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\\
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\includegraphics[width=\linewidth]{H2_dBSE}
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\includegraphics[width=0.5\linewidth]{H2_dBSE}
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\caption{
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Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{F}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)TD-B3LYP (top), (SF-) TD-BLYP (middle), and (SF-)dBSE (bottom) levels of theory.
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The reference EOM-CCSD excitation energies are represented as solid lines, while the results obtained with and without spin-flip are represented as dashed and dotted lines, respectively.
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@ -1,7 +1,7 @@
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%% This BibTeX bibliography file was created using BibDesk.
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%% http://bibdesk.sourceforge.net/
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%% Created for Pierre-Francois Loos at 2021-01-19 17:10:17 +0100
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%% Created for Pierre-Francois Loos at 2021-01-21 16:23:01 +0100
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%% Saved with string encoding Unicode (UTF-8)
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@ -8426,20 +8426,26 @@
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@article{Head-Gordon_1994,
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author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
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date-added = {2020-01-01 21:36:51 +0100},
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date-modified = {2020-01-01 21:36:52 +0100},
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date-modified = {2021-01-21 16:23:01 +0100},
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doi = {10.1016/0009-2614(94)00070-0},
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journal = {Chem. Phys. Lett.},
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pages = {21--29},
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title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
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year = {1994}}
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volume = {219},
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year = {1994},
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Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(94)00070-0}}
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@article{Head-Gordon_1995,
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author = {Head-Gordon, M. and Maurice, D. and Oumi, M.},
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date-added = {2020-01-01 21:36:51 +0100},
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date-modified = {2020-01-01 21:36:52 +0100},
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date-modified = {2021-01-21 16:21:23 +0100},
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doi = {10.1016/0009-2614(95)01111-L},
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journal = {Chem. Phys. Lett.},
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pages = {114--121},
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title = {A Perturbative Correction to Restricted Open-Shell Configuration-Interaction with Single Substitutions for Excited-States of Radicals},
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volume = {246},
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year = {1995}}
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year = {1995},
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Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(95)01111-L}}
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@article{Helbig_2011,
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author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.},
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