From d5b7c7e79ed823c8c608a297df6ab397619d1b5f Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 8 Apr 2022 11:39:00 +0200 Subject: [PATCH] revise D4h TBE --- Manuscript/CBD.tex | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 6888fa2..c2f7263 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -772,21 +772,21 @@ CCSDT & 6-31+G(d) & $0.210$ & $1.751$ & $2.565$ \\ & aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm] CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\ & aug-cc-pVDZ & & $1.539$ & $1.934$ \\ - & aug-cc-pVTZ & & $[1.511 ]$\fnm[1] &$[1.836 ]$\fnm[6] \\[0.1cm] + & aug-cc-pVTZ & & $[1.511 ]$\fnm[1] &$[1.836 ]$\fnm[2] \\[0.1cm] CCSDTQ & 6-31+G(d) & $0.205$ & $1.593$ & $2.134$ \\ -& aug-cc-pVDZ & $[0.160]$\fnm[2] & $[1.528 ]$\fnm[4]&$[1.947]$\fnm[4] \\ -& aug-cc-pVTZ & $[\bf 0.144]$\fnm[3] & $[\bf 1.500 ]$\fnm[5]&$[\bf 1.849]$\fnm[5] \\ [0.1cm] +& aug-cc-pVDZ & $[0.160]$\fnm[3] & $[1.528 ]$\fnm[4]&$[1.947]$\fnm[4] \\ +& aug-cc-pVTZ & $[\bf 0.144]$\fnm[5] & $[\bf 1.500 ]$\fnm[6]&$[\bf 1.849]$\fnm[6] \\ [0.1cm] CIPSI & 6-31+G(d) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\ & aug-cc-pVDZ & $0.157\pm 0.003$ & $1.587\pm 0.005$ & $2.102\pm 0.027$ \\ & aug-cc-pVTZ & $0.17\pm 0.03$ & $1.63\pm 0.05$ & \\ \end{tabular} \end{ruledtabular} \fnt[1]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} - \fnt[2]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CCSDT/aug-cc-pVDZ and CCSDT/6-31+G(d).} - \fnt[3]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} + \fnt[2]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between PC-NEVPT2(12,12)/aug-cc-pVTZ and PC-NEVPT2(12,12)/aug-cc-pVDZ.} + \fnt[3]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CCSDT/aug-cc-pVDZ and CCSDT/6-31+G(d).} \fnt[4]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CC4/aug-cc-pVDZ and CC4/6-31+G(d).} - \fnt[5]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} - \fnt[6]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between PC-NEVPT2(12,12)/aug-cc-pVTZ and PC-NEVPT2(12,12)/aug-cc-pVDZ.} + \fnt[5]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} + \fnt[6]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} \end{table} \end{squeezetable} %%% %%% %%% %%%