PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-24 13:23:40 +01:00
Code Releases Activity

Remove data.tex file

Browse Source
This commit is contained in:
Mickaël Véril 2020-02-05 20:05:16 +01:00
parent 9bc755fed5
commit c7aac0a186
1 changed files with 0 additions and 69 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

69
static/data/data.tex
View File

@ -1,69 +0,0 @@
\newcommand{\titou}[1]{\textcolor{purple}{#1}}
\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}}
\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}}
\newcommand{\multicolumn}{\multicolumn}
\newcommand{\mr}{\multirow}
\newcommand{\ra}{\rightarrow}
\newcommand{\eg}{\textit{e.g.}}
\newcommand{\ie}{\textit{i.e.}}
\newcommand{\EFCI}{E_\text{FCI}}
\newcommand{\EexCI}{E_\text{exCI}}
\newcommand{\ESCI}{E_\text{SCI}}
\newcommand{\EPT}{E_\text{PT2}}
\newcommand{\PsiSCI}{\Psi_\text{SCI}}
\newcommand{\Ndet}{N_\text{det}}
\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \ra #6)$}
\newcommand{\Td}{\%T_1}
\newcommand{\TDDFT}{TD-DFT}
\newcommand{\CASSCF}{CASSCF}
\newcommand{\CASPT}{CASPT2}
\newcommand{\NEV}{NEVPT2}
\newcommand{\PNEV}{PC-NEVPT2}
\newcommand{\SNEV}{SC-NEVPT2}
\newcommand{\AD}{ADC(2)}
\newcommand{\AT}{ADC(3)}
\newcommand{\CCD}{CC2}
\newcommand{\CCSD}{CCSD}
\newcommand{\STEOM}{STEOM-CCSD}
\newcommand{\CCT}{CC3}
\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\SCI}{SCI}
\newcommand{\exCI}{exCI}
\newcommand{\FCI}{FCI}
\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{\AVFZ}{aug-cc-pV5Z}
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}
\newcommand{\InAA}[1]{#1 \AA}
\newcommand{\MaxP}{Max($+$)}
\newcommand{\MaxN}{Max($-$)}
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\newcommand{\Val}{\mathrm{V}}
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France}
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
\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}}
& \multicolumn{12}{c}{Methylenecyclopropene}\\
& \multicolumn{4}{c}{\Pop} & \multicolumn{2}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\
State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV}& Th.$^c$ & Th.$^d$ & Exp.$^e$\\
$^1B_2 (\pi \ra \pis)$ &4.38&4.37&4.34& 4.32$\pm$0.03 &4.32&4.31 &4.31&4.31 &4.37 &4.13&4.36 &4.01\\
$^1B_1 (\pi \ra 3s)$ &5.65&5.66&5.66& &5.35&5.35 &5.44&5.44 &5.49 &5.32&5.44 &5.12\\
$^1A_2 (\pi \ra 3p)$ &5.97&5.98&5.98& 5.92$\pm$0.10 &5.86&5.88 &5.95&5.96 &6.00 &5.83& &\\
$^1A_1(\pi \ra \pis)$ $^f$ &6.17&6.18&6.17& 6.20$\pm$0.01 &6.15&6.15 &6.13&6.13 &6.36 & &6.13 &6.02\\
$^3B_2 (\pi \ra \pis)$ &3.50&3.50& & 3.44$\pm$0.06 &3.49&3.49$^g$&3.50&3.49 &3.66 &3.24& &\\
$^3A_1 (\pi \ra \pis)$ &4.74&4.74& & 4.67$\pm$0.10 &4.74&4.74$^g$&4.74& &4.87 &4.52& &\\
\end{tabular}