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EnzoMonino 2022-06-08 10:00:08 +02:00
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2
Manuscript/CBD.tex
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@ -140,7 +140,7 @@ Finally, another option to deal with these chemical scenarios is to rely on the
One can address part of this issue by increasing the excitation order or by complementing the spin-incomplete configuration set with the missing configurations. \cite{Sears_2003,Casanova_2008,Huix-Rotllant_2010,Li_2010,Li_2011a,Li_2011b,Zhang_2015,Lee_2018}
%both solutions being associated with an increased computational cost.
\alert{It is also important to note that we can obtain insights into the electronic structure with the number of unpaired electrons using Head-Gordon \cite{Head-Gordon_2003} index which provide a quantification of the polyradical character associated to a given electronic state. \cite{Orms_2018}}
\alert{Note that we can quantify the polyradical character associated to a given electronic state using Head-Gordon \cite{Head-Gordon_2003} index that provide a measure of the number of unpaired electrons.\cite{Orms_2018}}
In the present work, we define highly-accurate reference values and investigate the accuracy of each family of computational methods mentioned above on the automerization barrier and the low-lying excited states of CBD at the {\Dtwo} and {\Dfour} ground-state geometries.

32
Manuscript/sup-CBD.tex
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@ -203,34 +203,32 @@ CCSDT & $-0.25$ & \alert{$-0.022$} & $0.014$ & $0.391$ & $0.005$ & $0.131$ & $0.
CC4 & $-0.11$ & \alert{$0.000$} & $0.003$ & $0.105$ & & $0.011$ & $-0.013$ \\
CCSDTQ & $0.00$ & & $0.000$ & $0.000$ & $0.000$ & $0.000$ & $0.000$ \\[0.1cm]
%CIPSI & & $-0.001\pm 0.030$ & $0.017\pm 0.035$ & $-0.120\pm 0.090$ & $0.025\pm 0.029$ & $0.130\pm 0.050$ & \\
\bf{TBE} & $[\bf{8.93}]$\fnm[1] & \alert{$[\bf{1.433}]$}\fnm[2] & $[\bf{3.125}]$\fnm[3] & $[\bf{4.038}]$\fnm[3] & $[\bf{0.144}]$\fnm[4] & $[\bf{1.500}]$\fnm[3] & $[\bf{1.849}]$\fnm[3] \\[0.1cm]
Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & $0.266$\fnm[5] & $1.664$\fnm[5] & $1.910$\fnm[5] \\
& $10.35$\fnm[6] & $1.576$\fnm[6] & $3.141$\fnm[6] & $3.796$\fnm[6] & $0.217$\fnm[6] & $1.123$\fnm[6] & $1.799$\fnm[6]\\
& $9.58$\fnm[7]& $1.456$\fnm[7] & $3.285$\fnm[7] & $4.334$\fnm[7] & $0.083$\fnm[7] & $1.621$\fnm[7] & $1.930$\fnm[7] \\
& $7.48$\fnm[8]& $1.654$\fnm[8] & $3.416$\fnm[8] & $4.360$\fnm[8] & $0.369$\fnm[8] & $1.824$\fnm[8] & $2.143$\fnm[8] \\
\bf{TBE} & $[\bf{8.93}]$\fnm[1] & \alert{$[\bf{1.433}]$}\fnm[2] & $[\bf{3.125}]$\fnm[1] & $[\bf{4.038}]$\fnm[1] & $[\bf{0.144}]$\fnm[2] & $[\bf{1.500}]$\fnm[1] & $[\bf{1.849}]$\fnm[1] \\[0.1cm]
Literature & $8.53$\fnm[3] & $1.573$\fnm[3] & $3.208$\fnm[3] & $4.247$\fnm[3] & $0.266$\fnm[3] & $1.664$\fnm[3] & $1.910$\fnm[3] \\
& $10.35$\fnm[4] & $1.576$\fnm[4] & $3.141$\fnm[4] & $3.796$\fnm[4] & $0.217$\fnm[4] & $1.123$\fnm[4] & $1.799$\fnm[4]\\
& $9.58$\fnm[5]& $1.456$\fnm[5] & $3.285$\fnm[5] & $4.334$\fnm[5] & $0.083$\fnm[5] & $1.621$\fnm[5] & $1.930$\fnm[5] \\
& \alert{$7.50$}\fnm[6] & \alert{$1.654$}\fnm[6] & \alert{$3.416$}\fnm[6] & \alert{$4.360$}\fnm[6] & \alert{$0.369$}\fnm[6] & \alert{$1.824$}\fnm[6] & \alert{$2.143$}\fnm[6]\\
& \alert{$9.36$}\fnm[7] & \alert{$1.516$}\fnm[7] & \alert{$3.260$}\fnm[7] & \alert{$4.205$}\fnm[7] & \alert{$0.163$}\fnm[7] & \alert{$1.530$}\fnm[7] & \alert{$1.921$}\fnm[7]\\
& \alert{$9.91$}\fnm[8] & \alert{$1.475$}\fnm[8] & \alert{$3.215$}\fnm[8] & \alert{$4.176$}\fnm[8] & \alert{$0.098$}\fnm[8] & \alert{$1.456$}\fnm[8] & \alert{$1.853$}\fnm[8]\\
& & \alert{$1.403$}\fnm[9] & \alert{$3.120$}\fnm[9] & \alert{$4.127$}\fnm[9] & \alert{$0.023$}\fnm[9] & \alert{$1.406$}\fnm[9] & \alert{$1.751$}\fnm[9] \\
& & & & & \alert{$0.062$}\fnm[10] & &\\
& & & & & \alert{$0.219$}\fnm[11] & & \\
& $7.5$\fnm[12] & $1.654$\fnm[12] & $3.416$\fnm[12] & $4.360$\fnm[12] & $0.369$\fnm[12] & $1.824$\fnm[12] & $2.143$\fnm[12]\\
& $9.4$\fnm[13] & $1.516$\fnm[13] & $3.260$\fnm[13] & $4.205$\fnm[13] & $0.163$\fnm[13] & $1.530$\fnm[13] & $1.921$\fnm[13]\\
& $9.9$\fnm[14] & $1.475$\fnm[14] & $3.215$\fnm[14] & $4.176$\fnm[14] & $0.098$\fnm[14] & $1.456$\fnm[14] & $1.853$\fnm[14]\\
\end{tabular}
\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[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[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[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[6]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[7]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[3]{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[4]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/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(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[6]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[7]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD(fT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD(dT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[9]{Value obtained from Ref.~\onlinecite{Gulania_2021} at the EOM-DEA-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[10]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(3p-1h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
\fnt[11]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(4p-2h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
\fnt[12]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[13]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(fT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[14]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(dT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\end{table*}
%\end{squeezetable}

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References/Manohar_2008.pdf
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