mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
105 lines
4.4 KiB
TeX
105 lines
4.4 KiB
TeX
% methods
|
|
\newcommand{\TDDFT}{TD-DFT}
|
|
\newcommand{\CASSCF}{CASSCF}
|
|
\newcommand{\CASPT}{CASPT2}
|
|
\newcommand{\ADC}[1]{ADC(#1)}
|
|
\newcommand{\CC}[1]{CC#1}
|
|
\newcommand{\CCSD}{CCSD}
|
|
\newcommand{\EOMCCSD}{EOM-CCSD}
|
|
\newcommand{\CCSDT}{CCSDT}
|
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
|
\newcommand{\CI}{CI}
|
|
\newcommand{\sCI}{sCI}
|
|
\newcommand{\exCI}{exCI}
|
|
\newcommand{\FCI}{FCI}
|
|
|
|
% basis
|
|
\newcommand{\Pop}{6-31+G(d)}
|
|
\newcommand{\AVDZ}{aug-cc-pVDZ}
|
|
\newcommand{\AVTZ}{aug-cc-pVTZ}
|
|
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
|
|
\newcommand{\AVQZ}{aug-cc-pVQZ}
|
|
\newcommand{\ACVQZ}{aug-cc-pCVQZ}
|
|
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
|
|
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
|
|
\newcommand{\AVPZ}{aug-cc-pV5Z}
|
|
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
|
|
\begin{dfbOptions}
|
|
\format{exoticcolumn}
|
|
\initialState{^2A_1}
|
|
\initialState[Allyl]{^2A_2}
|
|
\initialState[\ce{BeF}]{^2\Sigma^+}
|
|
\initialState[\ce{BeF}]{^2\Sigma^+}
|
|
\initialState[\ce{BeH}]{^2\Sigma^+}
|
|
\initialState[\ce{CH}]{^2\Pi}
|
|
\initialState[\ce{CH3}]{^2A_2^{\prime\prime}}
|
|
\initialState[\ce{CN}]{^2\Sigma^+}
|
|
\initialState[\ce{CNO}]{^2\Sigma^+}
|
|
\initialState[\ce{CO+}]{^2\Sigma^+}
|
|
\initialState[\ce{F2BO}]{^2B_2}
|
|
\initialState[\ce{H2BO}]{^2B_2}
|
|
\initialState[\ce{HCO}]{^2A^\prime}
|
|
\initialState[\ce{HOC}]{^2A^\prime}
|
|
\initialState[\ce{H2PO}]{^2A^\prime}
|
|
\initialState[\ce{H2PS}]{^2A^\prime}
|
|
\initialState[\ce{NCO}]{^2\Pi}
|
|
\initialState[\ce{NH2}]{^2B_1}
|
|
\initialState[Nitromethyl]{^2B_1}
|
|
\initialState[\ce{NO}]{^2B_1}
|
|
\initialState[\ce{OH}]{^2\Pi}
|
|
\initialState[\ce{PH2}]{^2B_1}
|
|
\initialState[Vinyl]{^2A^{\prime\prime}}
|
|
\end{dfbOptions}
|
|
|
|
\begin{tabular}
|
|
& & \multicolumn{5}{c}{\AVTZ} \\
|
|
& &TBE(FC) & U-CCSD & RO-CCSD & U-CC3 & RO-CC3 \\
|
|
Allyl &$^2B_1$ &3.39 &3.70 &3.48 &3.48 &3.44 \\
|
|
&$^2A_1$ &4.99 &5.12 &5.01 &4.97 &4.95 \\
|
|
\ce{BeF} &$^2\Pi$ &4.14 &4.18 &4.18 &4.15 &4.15 \\
|
|
&$^2\Sigma^+$ &6.21 &6.31 &6.31 &6.21 &6.21 \\
|
|
\ce{BeH} &$^2\Pi$ &2.49 &2.51 &2.51 &2.50 &2.50 \\
|
|
&$^2\Pi$ &6.46 &6.47 &6.47 &6.46 &6.46 \\
|
|
\ce{BH2} &$^2B_1$ &1.18 &1.20 &1.20 &1.19 &1.20 \\
|
|
\ce{CH} &$^2\Delta$ &2.91 &3.18 &3.17 &3.11 &3.10 \\
|
|
&$^2\Sigma^-$ &3.29 &4.58 &4.39 &3.61 &3.55 \\
|
|
&$^2\Sigma^+$ &3.98 &5.47 &5.36 &4.45 &4.40 \\
|
|
\ce{CH3} &$^2A_1^\prime$ &5.85 &5.89 &5.87 &5.86 &5.85 \\
|
|
&$^2E^\prime$ &6.96 &7.00 &6.98 &6.97 &6.97 \\
|
|
&$^2E^\prime$ &7.18 &7.21 &7.20 &7.19 &7.19 \\
|
|
&$^2A_2^{\prime\prime}$ &7.65 &7.67 &7.66 &7.65 &7.65 \\
|
|
\ce{CN} &$^2\Pi$ &1.34 &1.56 &1.34 &1.40 &1.36 \\
|
|
&$^2\Sigma^+$ &3.22 &3.54 &3.35 &3.31 &3.26 \\
|
|
\ce{CNO} &$^2\Sigma^+$ &1.61 &2.24 &2.25 &1.75 &1.77 \\
|
|
&$^2\Pi$ &5.49 &5.68 &5.60 &5.52 &5.51 \\
|
|
\ce{CO+} &$^2\Pi$ &3.28 &3.60 &3.29 &3.33 &3.29 \\
|
|
&$^2\Sigma^+$ &5.81 &6.21 &6.02 &5.76 &5.68 \\
|
|
\ce{F2BO} &$^2B_1$ &0.73 &0.74 &0.73 &0.71 &0.71 \\
|
|
&$^2A_1$ &2.80 &2.84 &2.83 &2.79 &2.79 \\
|
|
\ce{F2BS} &$^2B_1$ &0.51 &0.51 &0.49 &0.48 &0.48 \\
|
|
&$^2A_1$ &2.99 &3.03 &3.01 &2.94 &2.93 \\
|
|
\ce{H2BO} &$^2B_1$ &2.15 &2.14 &2.13 &2.17 &2.17 \\
|
|
&$^2A_1$ &3.49 &3.53 &3.51 &3.52 &3.52 \\
|
|
\ce{HCO} &$^2A^{\prime\prime}$ &2.09 &2.14 &2.13 &2.10 &2.11 \\
|
|
&$^2A^\prime$ &5.45 &5.54 &5.53 &5.44 &5.44 \\
|
|
\ce{HOC} &$^2A^{\prime\prime}$ &0.92 &0.95 &0.93 &0.93 &0.93 \\
|
|
\ce{H2PO} &$^2A^{\prime\prime}$ &2.80 &2.91 &2.91 &2.83 &2.83 \\
|
|
&$^2A^\prime$ &4.21 &4.26 &4.27 &4.21 &4.23 \\
|
|
\ce{H2PS} &$^2A^{\prime\prime}$ &1.16 &1.18 &1.14 &1.16 &1.15 \\
|
|
&$^2A^\prime$ &2.72 &2.79 &2.77 &2.75 &2.75 \\
|
|
\ce{NCO} &$^2\Sigma^+$ &2.89 &3.04 &2.94 &2.94 &2.86 \\
|
|
&$^2\Pi$ &4.73 &5.01 &5.02 &4.80 &4.81 \\
|
|
\ce{NH2} &$^2A_1$ &2.12 &2.13 &2.12 &2.13 &2.12 \\
|
|
Nitromethyl &$^2B_2$ &2.05 &2.47 &2.46 &2.06 &2.05 \\
|
|
&$^2A_2$ &2.38 &2.71 &2.71 &2.47 &2.46 \\
|
|
&$^2A_1$ &2.56 &2.94 &2.93 &2.56 &2.55 \\
|
|
&$^2B_1$ &5.35 &5.59 &5.56 &5.38 &5.36 \\
|
|
\ce{NO} &$^2\Sigma^+$&6.13 &6.23 &6.21 &6.13 &6.12 \\
|
|
&$^2\Sigma^+$ &7.29 &7.40 &7.38 &7.30 &7.28 \\
|
|
\ce{OH} &$^2\Sigma^+$ &4.10 &4.14 &4.13 &4.13 &4.13 \\
|
|
&$^2\Sigma^-$ &8.02 &7.75 &7.76 &7.66 &7.66 \\
|
|
\ce{PH2} &$^2A_1$ &2.77 &2.81 &2.78 &2.78 &2.77 \\
|
|
Vinyl &$^2A^{\prime\prime}$ &3.26 &3.51 &3.35 &3.34 &3.30 \\
|
|
&$^2A^{\prime\prime}$ &4.69 &4.91 &4.80 &4.76 &4.73 \\
|
|
&$^2A^\prime$ &6.20 &6.38 &6.32 &6.22 &6.24 \\
|
|
\end{tabular} |