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Done for T2

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Pierre-Francois Loos 2019-06-25 16:35:38 +02:00
parent 1e6e14c43d
commit 1c88176dfe
1 changed files with 8 additions and 6 deletions
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Manuscript/SI/Ex-srDFT-SI.tex
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@ -65,6 +65,8 @@
\newcommand{\ROHF}{\text{ROHF}} \newcommand{\ROHF}{\text{ROHF}}
\newcommand{\LDA}{\text{LDA}} \newcommand{\LDA}{\text{LDA}}
\newcommand{\PBE}{\text{PBE}} \newcommand{\PBE}{\text{PBE}}
\newcommand{\PBEUEG}{\text{PBE-UEG}}
\newcommand{\PBEot}{\text{PBEot}}
\newcommand{\FCI}{\text{FCI}} \newcommand{\FCI}{\text{FCI}}
\newcommand{\CBS}{\text{CBS}} \newcommand{\CBS}{\text{CBS}}
\newcommand{\exFCI}{\text{exFCI}} \newcommand{\exFCI}{\text{exFCI}}
@ -280,7 +282,7 @@ H 0.000000 -0.757532 0.518435
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The exFCI total energies can be found in the {\SI} of Refs.~\onlinecite{LooSceBloGarCafJac-JCTC-18, LooBogSceCafJAc-JCTC-19}. The 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). 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., $\LDA$, $\PBEUEG$ and $\PBEot$).
%%% TABLE 1 %%% %%% TABLE 1 %%%
@ -320,7 +322,7 @@ Here, we report the absolute energetic corrections for each state of each molecu
& -39.04034 & -39.04034
& -38.99939 \\ & -38.99939 \\
\\ \\
exFCI+PBEot & AVDZ & -39.06924(1) exFCI+$\PBEot$ & AVDZ & -39.06924(1)
& -39.05651(1) & -39.05651(1)
& -39.01777(1) & -39.01777(1)
& -38.97698(1) \\ & -38.97698(1) \\
@ -333,7 +335,7 @@ Here, we report the absolute energetic corrections for each state of each molecu
& -39.04124(1) & -39.04124(1)
& -39.00044(1) \\ & -39.00044(1) \\
\\ \\
exFCI+PBE & AVDZ & -39.07282(1) exFCI+$\PBE$ & AVDZ & -39.07282(1)
& -39.06150(1) & -39.06150(1)
& -39.02181(1) & -39.02181(1)
& -38.97873(1) \\ & -38.97873(1) \\
@ -391,9 +393,9 @@ Here, we report the absolute energetic corrections for each state of each molecu
& & \mc{9}{c}{Deviation with respect to TBE} & & \mc{9}{c}{Deviation with respect to TBE}
\\ \\
\cline{3-11} \cline{3-11}
& & \mc{3}{c}{exFCI+PBEot} & & \mc{3}{c}{exFCI+$\PBEot$}
& \mc{3}{c}{exFCI+PBE} & \mc{3}{c}{exFCI+$\PBE$}
& \mc{3}{c}{exFCI+LDA} & \mc{3}{c}{exFCI+$\LDA$}
\\ \\
\cline{3-5} \cline{6-8} \cline{9-11} \cline{3-5} \cline{6-8} \cline{9-11}
Molecule & State Molecule & State