From 1c88176dfe3b2c85256c6efe731f736573299175 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 25 Jun 2019 16:35:38 +0200 Subject: [PATCH] Done for T2 --- Manuscript/SI/Ex-srDFT-SI.tex | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/Manuscript/SI/Ex-srDFT-SI.tex b/Manuscript/SI/Ex-srDFT-SI.tex index d6248d7..7503185 100644 --- a/Manuscript/SI/Ex-srDFT-SI.tex +++ b/Manuscript/SI/Ex-srDFT-SI.tex @@ -65,6 +65,8 @@ \newcommand{\ROHF}{\text{ROHF}} \newcommand{\LDA}{\text{LDA}} \newcommand{\PBE}{\text{PBE}} +\newcommand{\PBEUEG}{\text{PBE-UEG}} +\newcommand{\PBEot}{\text{PBEot}} \newcommand{\FCI}{\text{FCI}} \newcommand{\CBS}{\text{CBS}} \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}. -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 %%% @@ -320,7 +322,7 @@ Here, we report the absolute energetic corrections for each state of each molecu & -39.04034 & -38.99939 \\ \\ - exFCI+PBEot & AVDZ & -39.06924(1) + exFCI+$\PBEot$ & AVDZ & -39.06924(1) & -39.05651(1) & -39.01777(1) & -38.97698(1) \\ @@ -333,7 +335,7 @@ Here, we report the absolute energetic corrections for each state of each molecu & -39.04124(1) & -39.00044(1) \\ \\ - exFCI+PBE & AVDZ & -39.07282(1) + exFCI+$\PBE$ & AVDZ & -39.07282(1) & -39.06150(1) & -39.02181(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} \\ \cline{3-11} - & & \mc{3}{c}{exFCI+PBEot} - & \mc{3}{c}{exFCI+PBE} - & \mc{3}{c}{exFCI+LDA} + & & \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