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revise TBE for D4h

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Pierre-Francois Loos 2022-04-08 11:22:22 +02:00
parent 1f8ce097d4
commit 01c53281c7
1 changed files with 5 additions and 4 deletions
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Manuscript/CBD.tex
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@ -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)}} = \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)}} ]. + \qty[ \Delta E^{\text{CC4}}_{\text{aug-cc-pVDZ}} - \Delta E^{\text{CC4}}_{6-31\text{G}+\text{(d)}} ].
\end{equation} \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, For example,
\begin{equation} \begin{equation}
\label{eq:CC4_aug-cc-pVTZ} \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] & aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm]
CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\ CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\
& aug-cc-pVDZ & & $1.539$ & $1.934$ \\ & 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) & $0.205$ & $1.593$ & $2.134$ \\ 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-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) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\ 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-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{tabular}
\end{ruledtabular} \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[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[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[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[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{table}
\end{squeezetable} \end{squeezetable}
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