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update CC4 value for D2h triplet

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This commit is contained in:
Pierre-Francois Loos 2022-05-08 15:32:42 +02:00
parent e11e7d148f
commit 98006ca94c
1 changed files with 12 additions and 11 deletions
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Manuscript/CBD.tex
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@ -264,7 +264,7 @@ For example,
+ \qty[ \Delta E^{\text{CCSDT}}_{\text{aug-cc-pVTZ}} - \Delta E^{\text{CCSDT}}_{\text{aug-cc-pVDZ}} ],
\end{equation}
and so on.
If neither CC4, nor CCSDT are feasible, then we rely on NEVPT2(12,12).
If neither CC4, nor CCSDT are feasible, then we rely on PC-NEVPT2(12,12).
The procedures applied for each extrapolated value are explicitly mentioned as footnote in the tables.
Note that, due to error bar inherently linked to the CIPSI calculations (see Sec.~\ref{sec:SCI}), these are mostly used as an additional safety net to further check the convergence of the CCSDTQ estimates.
@ -559,7 +559,7 @@ SC-NEVPT2(12,12) &6-31+G(d)& $1.522$ & $3.409$ & $4.130$ \\
& aug-cc-pVQZ & $1.503$ & $3.167$ & $4.088$ \\[0.1cm]
PC-NEVPT2(12,12) &6-31+G(d)& $1.487$ & $3.296$ & $4.103$ \\
& aug-cc-pVDZ & $1.472$ & $3.141$ & $4.064$ \\
& aug-cc-pVTZ & $\bf 1.462$ & $3.063$ & $4.056$ \\
& aug-cc-pVTZ & $1.462$ & $3.063$ & $4.056$ \\
& aug-cc-pVQZ & $1.464$ & $3.043$ & $4.059$ \\[0.1cm]
%MRCI(12,12) &6-31+G(d)& & & $4.125$ \\[0.1cm]
CCSD &6-31+G(d)& $1.346$ & $3.422$ & \\
@ -573,21 +573,22 @@ CC3 &6-31+G(d)& $1.420$ & $3.341$ & $4.658$ \\
CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\
& aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\
& aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm]
CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\
& aug-cc-pVDZ & & $3.164$ & $4.040$ \\
& aug-cc-pVTZ & & $[3.128]$\fnm[1] & $[4.032]$\fnm[2]\\[0.1cm]
CC4 &6-31+G(d)& $1.464$ & $3.343$ & $4.067$ \\
& aug-cc-pVDZ & $[1.433]$\fnm[1] & $3.164$ & $4.040$ \\
& aug-cc-pVTZ & \alert{$[\bf 1.433]$\fnm[2]} & $[3.128]$\fnm[2] & $[4.032]$\fnm[3]\\[0.1cm]
CCSDTQ &6-31+G(d)& & $3.340$ & $4.073$ \\
& aug-cc-pVDZ & & $[3.161]$\fnm[3]& $[4.046]$\fnm[3] \\
& aug-cc-pVTZ & & $[\bf 3.125]$\fnm[4]& $[\bf 4.038]$\fnm[4]\\[0.1cm]
& aug-cc-pVDZ & & $[3.161]$\fnm[4]& $[4.046]$\fnm[4] \\
& aug-cc-pVTZ & & $[\bf 3.125]$\fnm[5]& $[\bf 4.038]$\fnm[5]\\[0.1cm]
CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\
& aug-cc-pVDZ & $1.458\pm 0.009$ & $3.187\pm 0.035$ & $4.04\pm 0.04$ \\
& aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\
\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 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 CC4/aug-cc-pVDZ and CC4/6-31+G(d).}
\fnt[4]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
\fnt[1]{Value obtained using CC4/6-31+G(d) corrected by the difference between CCSDT/aug-cc-pVDZ and CCSDT/6-31+G(d).}
\fnt[2]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[3]{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[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.}
\end{table}
\end{squeezetable}
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