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Manuscript/SI/Ex-srDFT-SI.tex
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\documentclass[aip,jcp,reprint,onecolumn,noshowkeys]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,float}
\usepackage{natbib}
\bibliographystyle{achemso}
@ -270,21 +270,157 @@ H 0.000000 -0.757532 0.518435
\section{Total energies}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ammonia}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
exFCI total energies can be found in the {\SI} of Refs.~\onlinecite{LooSceBloGarCafJac-JCTC-18, LooBogSceCafJAc-JCTC-19}.
Here, we report the absolute energetic corrections for each state of each molecule obtained with the three short-range correlation functionals considered in the present study (i.e., LDA, PBE and PBEot).
Data for methylene can be found in the main text.
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Carbon dimer}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ethylene}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Water}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%% TABLE 2 %%%
\begin{turnpage}
\begin{squeezetable}
\begin{table*}[h]
\caption{
Basis set energetic corrections (in hartree) on absorption energies for excited states of ammonia, carbon dimer, water and ethylene for various methods and basis sets.}
\begin{ruledtabular}{}
\begin{tabular}{llddddddddd}
& & \mc{9}{c}{Deviation with respect to TBE}
\\
\cline{3-11}
& & \mc{3}{c}{exFCI+PBEot}
& \mc{3}{c}{exFCI+PBE}
& \mc{3}{c}{exFCI+LDA}
\\
\cline{3-5} \cline{6-8} \cline{9-11}
Molecule & State
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
\\
\hline
Ammonia & $1\,^{1}A_{1}$
& -0.044\,635 & -0.016\,982 & -0.008\,134
& -0.051\,254 & -0.019\,468 & -0.008\,997
& -0.048\,544 & -0.020\,906 & -0.010\,081
\\
& $1\,^{1}A_{2}$
& -0.039\,461 & -0.014\,997 & -0.007\,039
& -0.047\,284 & -0.018\,061 & -0.008\,251
& -0.044\,515 & -0.019\,266 & -0.009\,218
\\
& $1\,^{1}E$
& -0.039\,392 & -0.014\,949 & -0.007\,017
& -0.047\,456 & -0.018\,077 & -0.008\,245
& -0.044\,860 & -0.019\,344 & -0.009\,222
\\
& $2\,^{1}A_{1}$
& -0.040\,071 & -0.014\,995 & -0.006\,988
& -0.047\,916 & -0.018\,163 & -0.008\,241
& -0.045\,561 & -0.019\,651 & -0.009\,258
\\
& $2\,^{1}A_{2}$
& -0.039\,483 & -0.014\,904 & -0.006\,961
& -0.047\,307 & -0.018\,019 & -0.008\,211
& -0.045\,008 & -0.019\,252 & -0.009\,175
\\
& $1\,^{3}A_{2}$
& -0.038\,969 & -0.014\,725 & -0.006\,828
& -0.047\,144 & -0.018\,010 & -0.008\,221
& -0.044\,361 & -0.019\,216 & -0.009\,181
\\
\\
Carbon dimer & $1\,^{1}\Sigma_g^+$
& -0.037\,716 & -0.014\,339 & -0.006\,758
& -0.050\,128 & -0.019\,217 & -0.008\,918
& -0.049\,570 & -0.021\,425 & -0.010\,307
\\
& $1\,^{1}\Delta_g$
& -0.042\,611 & -0.016\,313 & -0.007\,592
& -0.050\,686 & -0.019\,737 & -0.009\,079
& -0.049\,710 & -0.021\,590 & -0.010\,380
\\
& $2\,^{1}\Sigma_g^+$
& -0.042\,167 & -0.016\,136 & -0.00\,7567
& -0.050\,333 & -0.019\,473 & -0.00\,8978
& -0.049\,208 & -0.021\,292 & -0.01\,0257
\\
\\
Water & $1\,^{1}A_1$
& -0.058\,765 & -0.024\,014 & -0.011\,990
& -0.066\,603 & -0.027\,236 & -0.013\,127
& -0.059\,660 & -0.027\,777 & -0.014\,274
\\
& $1\,^{1}B_1$
& -0.052\,137 & -0.021\,369 & -0.010\,611
& -0.061\,033 & -0.025\,180 & -0.012\,076
& -0.054\,803 & -0.025\,596 & -0.013\,154
\\
& $1\,^{1}A_2$
& -0.052\,102 & -0.021\,325 & -0.010\,591
& -0.061\,406 & -0.025\,263 & -0.012\,114
& -0.055\,215 & -0.025\,776 & -0.013\,270
\\
& $2\,^{1}A_1$
& -0.052\,995 & -0.021\,690 & -0.010\,852
& -0.061\,959 & -0.025\,457 & -0.012\,258
& -0.055\,301 & -0.025\,786 & -0.013\,304
\\
& $1\,^{3}B_1$
& -0.051\,161 & -0.020\,974 & -0.010\,117
& -0.057\,882 & -0.023\,791 & -0.011\,280
& -0.052\,744 & -0.024\,500 & -0.012\,358
\\
& $1\,^{3}A_2$
& -0.051\,244 & -0.020\,982 & -0.010\,115
& -0.058\,090 & -0.023\,847 & -0.011\,302
& -0.052\,729 & -0.024\,611 & -0.012\,398
\\
& $1\,^{3}A_1$
& -0.052\,193 & -0.021\,398 & -0.010\,401
& -0.059\,073 & -0.024\,272 & -0.011\,595
& -0.053\,409 & -0.024\,840 & -0.012\,699
\\
\\
Ethylene & $1\,^{1}A_{1g}$
& -0.057\,559 & -0.022\,007 &
& -0.066\,251 & -0.024\,599 &
& -0.065\,343 & -0.027\,274 &
\\
& $1\,^{1}B_{3u}$
& -0.054\,862 & -0.020\,972 &
& -0.063\,185 & -0.023\,501 &
& -0.061\,786 & -0.025\,978 &
\\
& $1\,^{1}B_{1u}$
& -0.057\,591 & -0.022\,249 &
& -0.064\,517 & -0.023\,971 &
& -0.063\,619 & -0.026\,561 &
\\
& $1\,^{1}B_{1g}$
& -0.054\,995 & -0.020\,994 &
& -0.063\,386 & -0.023\,564 &
& -0.061\,978 & -0.026\,087 &
\\
& $1\,^{3}B_{1u}$
& -0.055\,186 & -0.020\,862 &
& -0.063\,076 & -0.023\,241 &
& -0.062\,938 & -0.025\,971 &
\\
& $1\,^{3}B_{3u}$
& -0.054\,356 & -0.020\,441 &
& -0.062\,107 & -0.022\,891 &
& -0.060\,879 & -0.025\,249 &
\\
& $1\,^{3}B_{1g}$
& -0.054\,526 & -0.020\,480 &
& -0.062\,333 & -0.022\,962 &
& -0.061\,051 & -0.025\,334 &
\\
\\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
\end{turnpage}
%%% %%% %%%
\bibliography{../Ex-srDFT,../Ex-srDFT-control}