From 01c53281c7b4f7becb00bd6bb664b854be79f2db Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 8 Apr 2022 11:22:22 +0200 Subject: [PATCH] revise TBE for D4h --- Manuscript/CBD.tex | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index d611be2..6888fa2 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -255,7 +255,7 @@ while, when only CCSDTQ/6-31G+(d) values are available, we further extrapolate t = \Delta E^{\text{CCSDTQ}}_{6-31\text{G}+\text{(d)}} + \qty[ \Delta E^{\text{CC4}}_{\text{aug-cc-pVDZ}} - \Delta E^{\text{CC4}}_{6-31\text{G}+\text{(d)}} ]. \end{equation} -If we lack the CC4 data, we can follow the same philosophy and rely on CCSDT. +If we lack the CC4 data, we can follow the same philosophy and rely on CCSDT (for single excitations) or NEVPT2 (for double excitations). For example, \begin{equation} \label{eq:CC4_aug-cc-pVTZ} @@ -772,13 +772,13 @@ 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] &$[2.021 ]$\fnm[1] \\[0.1cm] + & aug-cc-pVTZ & & $[1.511 ]$\fnm[1] &$[1.836 ]$\fnm[6] \\[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]&$[\bf 2.034]$\fnm[5] \\ [0.1cm] +& aug-cc-pVTZ & $[\bf 0.144]$\fnm[3] & $[\bf 1.500 ]$\fnm[5]&$[\bf 1.849]$\fnm[5] \\ [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 & $0.169\pm 0.029$ & $1.63\pm 0.05$ & \\ + & 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.} @@ -786,6 +786,7 @@ CIPSI & 6-31+G(d) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\ \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[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.} \end{table} \end{squeezetable} %%% %%% %%% %%%