mirror of
https://github.com/LCPQ/QUESTDB_website.git
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68 lines
3.0 KiB
TeX
68 lines
3.0 KiB
TeX
\newcommand{\titou}[1]{\textcolor{purple}{#1}}
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\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}}
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\newcommand{\multicolumn}{\multicolumn}
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\newcommand{\mr}{\multirow}
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\newcommand{\ra}{\rightarrow}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\EexCI}{E_\text{exCI}}
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\newcommand{\ESCI}{E_\text{SCI}}
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\newcommand{\EPT}{E_\text{PT2}}
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\newcommand{\PsiSCI}{\Psi_\text{SCI}}
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\newcommand{\Ndet}{N_\text{det}}
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\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \ra #6)$}
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\newcommand{\Td}{\%T_1}
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\newcommand{\CASSCF}{CASSCF}
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\newcommand{\CASPT}{CASPT2}
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\newcommand{\NEV}{NEVPT2}
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\newcommand{\PNEV}{PC-NEVPT2}
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\newcommand{\SNEV}{SC-NEVPT2}
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\newcommand{\AD}{ADC(2)}
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\newcommand{\AT}{ADC(3)}
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\newcommand{\CCD}{CC2}
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\newcommand{\CCSD}{CCSD}
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\newcommand{\STEOM}{STEOM-CCSD}
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\newcommand{\CCT}{CC3}
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\newcommand{\EOMCCSD}{EOM-CCSD}
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\newcommand{\CCSDT}{CCSDT}
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\newcommand{\CCSDTQ}{CCSDTQ}
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CI}{CI}
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\newcommand{\SCI}{SCI}
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\newcommand{\exCI}{exCI}
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\newcommand{\FCI}{FCI}
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\newcommand{\Pop}{6-31+G(d)}
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\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
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\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
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\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
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\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
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\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
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\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
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\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\MaxP}{Max($+$)}
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\newcommand{\MaxN}{Max($-$)}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\Ryd}{\mathrm{R}}
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\newcommand{\Val}{\mathrm{V}}
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France}
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\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
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\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
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\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}}
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& \multicolumn{14}{c}{Cyanogen}\\
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& \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{1}{c}{\AVQZ} & \multicolumn{1}{c}{\AVPZ} & \multicolumn{1}{c}{Litt.}\\
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State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^d$ \\
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\hline
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$^1\Sigma_u^-$ &6.62&6.63&6.62&6.58$\pm$0.03 &6.52&6.52&6.51&6.44$\pm$0.08 &6.39&6.40&6.32& 6.38 &6.38 &5.63\\
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$^1\Delta_u$ &6.88&6.89&6.88&6.87$\pm$0.02 &6.77&6.78&6.77&6.74$\pm$0.04 &6.66&6.67&6.66& 6.64 &6.64 &5.99\\
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$^3\Sigma_u^+$ &4.92&4.92&4.94&4.91$\pm$0.06 &4.89&4.89& &4.87$\pm$0.07 &4.90&4.89&4.88& 4.91 &4.91 &4.13\\
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$^1\Sigma_u^-[\mathrm{F}]^c$ &5.27&5.28&5.26&5.31$\pm$0.05 &5.19&5.20&5.18&5.26$\pm$0.09 &5.06&5.07&4.97& 5.05 &5.05 & \\
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\end{tabular} |