From c326b4d1c6fa42d851f80943e64d6573e79c9816 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 3 Dec 2019 11:33:46 +0100 Subject: [PATCH] Delete not wanted data.tex --- tools/data.tex | 41 ----------------------------------------- 1 file changed, 41 deletions(-) delete mode 100644 tools/data.tex diff --git a/tools/data.tex b/tools/data.tex deleted file mode 100644 index 2d0fc5e1..00000000 --- a/tools/data.tex +++ /dev/null @@ -1,41 +0,0 @@ -\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{\CCSDTQP}{CCSDTQP} -\newcommand{\CI}{CI} -\newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} -\newcommand{\FCI}{FCI} - -% basis -\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} -\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} -\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} -\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} -\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} -\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} -\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z} -\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} -\newcommand{\PopleDZ}{6-31+G(d)} -\begin{tabular} - \multicolumn{16}{c}{Dinitrogen}\\ - & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ -State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Exp.$^b$ & Th.$^c$\\ -$^1\Pi_g (n \rightarrow \pis)$ &9.44 &9.41 & 9.41 &9.41 & 9.41 &9.34 &9.33 &9.32 &9.34 &9.33 &9.31 &9.34 &9.31 &9.31 &9.27 \\ -$^1\Sigma_u^- (\pi \rightarrow \pis)$ &10.06 &10.06& 10.06&10.05& 10.05 &9.88 &9.89 &9.88 &9.88 &9.87 &9.88 &9.92 &9.92 &9.92 &10.09 \\ -$^1\Delta_u (\pi \rightarrow \pis)$ &10.43 &10.44& 10.43&10.43& 10.43 &10.29&10.30 & &10.29 &10.27 &10.28 &10.31 &10.27 &10.27 &10.54 \\ -$^1\Sigma_g^+ (\Ryd)$ &13.23 &13.20& 13.18&13.18& 13.18 &13.01&13.00 &12.97 &12.98 &12.90 &12.89 &12.89 & &12.2 &12.20 \\ -$^1\Pi_u (\Ryd)$ &13.28 &13.17& 13.13&13.13& 13.12 &13.22&13.14 &13.09 &13.03 &13.17 & &13.1$^d$&12.78 &12.90 &12.84 \\ -$^1\Sigma_u^+ (\Ryd)$ &13.14 &13.13& 13.11&13.11& 13.11 &13.12&13.12 &13.09 &13.09 &13.09 &13.09 &13.2$^d$&12.96 &12.98 &12.82 \\ -$^1\Pi_u (\Ryd)$ &13.64 &13.59& 13.56&13.56& 13.56 &13.49&13.45 &13.42 &13.46 &13.42 &13.37 &13.7$^d$&13.10 &13.24 &13.61 \\ -$^3\Sigma_u^+ (\pi \rightarrow \pis)$ &7.67 &7.68& 7.69 &7.70 & 7.70 &7.68 &7.69 &7.70 &7.70 &7.71 &7.71 &7.74 &7.75 &7.75 &7.56 \\ -$^3\Pi_g (n \rightarrow \pis)$ &8.07 &8.06& 8.05 &8.05 & 8.05 &8.04 &8.03 &8.02 &8.01 &8.04 &8.04 &8.03 &8.04 &8.04 &8.05 \\ -$^3\Delta_u (\pi \rightarrow \pis)$ &8.97 &8.96& 8.96 &8.96 & 8.96 &8.87 &8.87 &8.87 &8.87 &8.87 &8.87 &8.88 &8.88 &8.88 &8.93 \\ -$^3\Sigma_u^- (\pi \rightarrow \pis)$ &9.78 &9.76& 9.75 &9.75& 9.75 &9.68 &9.68 &9.66 &9.66 &9.68 & &9.66 &9.67 &9.67 &9.86 \\ -\end{tabular} \ No newline at end of file