diff --git a/Manuscript/SI/Ex-srDFT-SI.tex b/Manuscript/SI/Ex-srDFT-SI.tex index fd9c350..09ea449 100644 --- a/Manuscript/SI/Ex-srDFT-SI.tex +++ b/Manuscript/SI/Ex-srDFT-SI.tex @@ -1,5 +1,5 @@ \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} @@ -270,23 +270,159 @@ H 0.000000 -0.757532 0.518435 \section{Total energies} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Ammonia} -%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Carbon dimer} -%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Ethylene} -%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Water} -%%%%%%%%%%%%%%%%%%%%%%%%%%% - +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. + +%%% 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} \end{document}