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CC4 -> CCSDTQ

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Pierre-Francois Loos 2022-05-09 15:10:05 +02:00
parent a4d5e8a99f
commit c18f24f70d
2 changed files with 12 additions and 11 deletions
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21
Manuscript/CBD.tex
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@ -573,22 +573,23 @@ CC3 &6-31+G(d)& $1.420$ & $3.341$ & $4.658$ \\
CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\ CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\
& aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\ & aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\
& aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm] & aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm]
CC4 &6-31+G(d)& $1.464$ & $3.343$ & $4.067$ \\ CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\
& aug-cc-pVDZ & $[1.433]$\fnm[1] & $3.164$ & $4.040$ \\ & aug-cc-pVDZ & & $3.164$ & $4.040$ \\
& aug-cc-pVTZ & \alert{$[\bf 1.433]$\fnm[2]} & $[3.128]$\fnm[2] & $[4.032]$\fnm[3]\\[0.1cm] & aug-cc-pVTZ & & $[3.128]$\fnm[1] & $[4.032]$\fnm[2]\\[0.1cm]
CCSDTQ &6-31+G(d)& & $3.340$ & $4.073$ \\ CCSDTQ &6-31+G(d)& $1.464$ & $3.340$ & $4.073$ \\
& aug-cc-pVDZ & & $[3.161]$\fnm[4]& $[4.046]$\fnm[4] \\ & aug-cc-pVDZ & $[1.433]$\fnm[3]& $[3.161]$\fnm[4]& $[4.046]$\fnm[4] \\
& aug-cc-pVTZ & & $[\bf 3.125]$\fnm[5]& $[\bf 4.038]$\fnm[5]\\[0.1cm] & aug-cc-pVTZ & \alert{$[\bf 1.433]$\fnm[5]} & $[\bf 3.125]$\fnm[6]& $[\bf 4.038]$\fnm[6]\\[0.1cm]
CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\ 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-pVDZ & $1.458\pm 0.009$ & $3.187\pm 0.035$ & $4.04\pm 0.04$ \\
& aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\ & aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\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[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 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 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[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]{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{table}
\end{squeezetable} \end{squeezetable}
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2
Manuscript/sup-CBD.tex
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@ -199,7 +199,7 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] &
\end{ruledtabular} \end{ruledtabular}
\fnt[1]{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 CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
\fnt[2]{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/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} \fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
\fnt[4]{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/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[5]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.} \fnt[5]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}