From 81ff09e221a902ed62b07b589fa9793f66b7be85 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 1 Apr 2020 13:03:45 +0200 Subject: [PATCH] Add double TBE example to documentation --- docs/example-double-tbe.tex | 41 +++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 docs/example-double-tbe.tex diff --git a/docs/example-double-tbe.tex b/docs/example-double-tbe.tex new file mode 100644 index 00000000..ccb79c84 --- /dev/null +++ b/docs/example-double-tbe.tex @@ -0,0 +1,41 @@ +\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{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\DAVFZ}{d-aug-cc-pV5Z} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} + +\begin{tabular} + Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\ + & & Level R/SB & $\Delta E_\text{R/SB}$ + & Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ + & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\ + Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ + Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ + Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\ + & $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\ + Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\ + & $1\,^1A_g \ra 1\,^1B_{3g}$ & PC-NEVPT2/AVQZ & 6.14 & \cdash & \cdash & 6.14 \\ + & $1\,^1A_g \ra 1\,^3B_{3g}$ & PC-NEVPT2/AVQZ & 5.51 & \cdash & \cdash & 5.51 \\ +\end{tabular} \ No newline at end of file