688 lines
27 KiB
TeX
688 lines
27 KiB
TeX
\documentclass[journal=jctcce,manuscript=article,layout=traditional]{achemso}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,hyperref,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable}
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\usepackage[version=4]{mhchem}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\mcc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\mr}{\multirow}
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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]{$^{#1}#2_{#3}^{#4}(#5 \rightarrow #6)$}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\si}{\sigma}
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\newcommand{\sis}{\sigma^\star}
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% methods
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\newcommand{\TDDFT}{TD-DFT}
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\newcommand{\CASSCF}{CASSCF}
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\newcommand{\CASPT}{CASPT2}
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\newcommand{\ADC}[1]{ADC(#1)}
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\newcommand{\CC}[1]{CC#1}
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\newcommand{\CCSD}{CCSD}
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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{\CI}{CI}
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\newcommand{\sCI}{sCI}
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\newcommand{\exCI}{exFCI}
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\newcommand{\FCI}{FCI}
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% basis
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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{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
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\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
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\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z}
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% units
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\SI}{Supporting Information}
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\setcounter{figure}{0}
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\renewcommand{\thepage}{S\arabic{page}}
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\renewcommand{\thefigure}{S\arabic{figure}}
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\renewcommand{\theequation}{S\arabic{equation}}
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\renewcommand{\thetable}{S\arabic{table}}
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\renewcommand{\thesection}{S\arabic{section}}
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\renewcommand\floatpagefraction{.99}
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\renewcommand\topfraction{.99}
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\renewcommand\bottomfraction{.99}
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\renewcommand\textfraction{.01}
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% addresses
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\newcommand{\CEISAM}{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, 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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\title{Highly-Accurate Reference Excitation Energies and Benchmarks: Medium Size Molecules\\Supporting Information}
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\author{Pierre-Fran{\c c}ois Loos}
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\email{loos@irsamc.ups-tlse.fr}
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\affiliation[LCPQ, Toulouse]{\LCPQ}
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\author{Filippo Lipparini}
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\affiliation[DC, Pisa]{\Pisa}
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\email{filippo.lipparini@unipi.it}
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\author{Martial Boggio-Pasqua}
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\affiliation[LCPQ, Toulouse]{\LCPQ}
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\author{Anthony Scemama}
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\affiliation[LCPQ, Toulouse]{\LCPQ}
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\author{Denis Jacquemin}
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\email{Denis.Jacquemin@univ-nantes.fr}
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\affiliation[UN, Nantes]{\CEISAM}
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\begin{document}
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\clearpage
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\section{Basis set and frozen-core effects}
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\subsection{CC3}
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\subsubsection{Cyanoacetylene, cyanogen, and diacetylene}
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\begin{table}[htp]
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\caption{\small CC3 vertical transition energies of cyanoacetylene, cyanogen, and diacetylene using various atomic basis sets.
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FC stands for frozen core. All values are in eV.}
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\label{Table-S1}
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\begin{small}
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\begin{tabular}{l|cccccccc}
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\hline
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& {\Pop} & {\AVDZ} & {\AVTZ} & \multicolumn{2}{c}{\AVQZ} & \multicolumn{2}{c}{\DAVQZ} & {\AVFZ} \\
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& FC & FC &FC & FC & Full & FC & Full & FC \\
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\hline
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& \multicolumn{8}{c}{Cyanoacetylene} \\
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\hline
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$^1\Sigma^-$ &6.02 &5.92 &5.80 &5.79 &5.79 &5.79 &5.79 &5.79 \\
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$^1\Delta$ &6.29 &6.17 &6.08 &6.06 &6.07 &6.06 &6.07 &6.06 \\
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$^3\Sigma^+$ &4.44 &4.43 &4.45 &4.46 &4.46 &4.46 &4.46 &4.47 \\
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$^3\Delta$ &5.35 &5.28 &5.22 &5.22 &5.21 &5.22 &5.21 &5.22 \\
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\hline
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& \multicolumn{8}{c}{Cyanogen} \\
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\hline
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$^1\Sigma_u^-$ &6.62 &6.52 &6.39 &6.38 &6.38 &6.38 &6.38 &6.38 \\
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$^1\Delta_u$ &6.88 &6.77 &6.66 &6.64 &6.65 &6.64 &6.65 &6.64 \\
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$^3\Sigma_u^+$ &4.92 &4.89 &4.90 &4.91 &4.91 &4.91 &4.91 &4.92 \\
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$^1\Sigma_u^-$[F] &5.27 &5.19 &5.06 &5.05 &5.05 &5.05 &5.05 &5.04 \\
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\hline
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& \multicolumn{8}{c}{Diacetylene} \\
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\hline
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$^1\Sigma_u^-$ &5.57 &5.44 &5.34 &5.33 &5.34 &5.33 &5.34 &5.33 \\
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$^1\Delta_u$ &5.83 &5.69 &5.61 &5.60 &5.60 &5.60 &5.60 &5.60 \\
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$^3\Sigma_u^+$ &4.07 &4.06 &4.08 &4.10 &4.09 &4.10 &4.09 &4.11 \\
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$^3\Delta_u$ &4.93 &4.86 &4.80 &4.80 &4.80 &4.80 &4.80 &4.80 \\
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\hline
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\end{tabular}
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\end{small}
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\end{table}
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\clearpage
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\subsubsection{Cyclopropenone, cyclopropenethione, and methylenecyclopropene}
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\begin{table}[htp]
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\caption{\small CC3 vertical transition energies of cyclopropenone, cyclopropenethione, and methylenecyclopropene using various atomic basis sets.
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FC stands for frozen core. All values are in eV.}
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\label{Table-S2}
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\begin{small}
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\begin{tabular}{l|ccccccc}
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\hline
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& {\Pop} & {\AVDZ} & {\AVTZ} & \multicolumn{2}{c}{\AVQZ} &{\DAVQZ} & {\AVFZ} \ \\
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& FC & FC &FC & FC & Full & FC & FC \\
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\hline
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& \multicolumn{7}{c}{Cyclopropenone} \\
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\hline
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$^1B_1 (n \rightarrow \pi^\star)$ &4.32 &4.22 &4.21 &4.23 &4.22& 4.23 & 4.23\\% 4.23 en 5Z
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$^1A_2 (n \rightarrow \pi^\star)$ &5.68 &5.59 &5.57 &5.58 &5.57& 5.58 & 5.58\\% 5.58 en 5Z
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$^1B_2 (n \rightarrow 3s)$ &6.39 &6.21 &6.32 &6.37 &6.38& 6.36 & \hl{xxx}\\%
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$^1B_2 (\pi \rightarrow \pi^\star)$ &6.70 &6.56 &6.54 &6.56 &6.56& 6.56 & \hl{xxx}\\%
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$^1B_2 (n \rightarrow 3p)$ &6.92 &6.88 &6.96 &6.99 &7.00& 6.96 & \hl{xxx}\\%
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$^1A_1 (n \rightarrow 3p)$ &7.00 &6.88 &7.00 &7.05 &7.06& 7.03 & 7.06\\%To be looked at 7.06 en 5Z
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$^1A_1 (\pi \rightarrow \pi^\star)$ &8.51 &8.32 &8.28 &8.28 &8.28& 8.22 & 8.26\\%To be looked at 8.26 en 5Z
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$^3B_1 (n \rightarrow \pi^\star)$ &4.02 &3.90 &3.91 &3.93 &3.92& 3.93 & \hl{xxx}\\% N043, ~3.94, proche
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$^3B_2 (\pi \rightarrow \pi^\star)$ &4.92 &4.90 &4.89 &4.91 &4.90& 4.91 & \hl{xxx} \\%
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$^3A_2 (n \rightarrow \pi^\star)$ &5.48 &5.38 &5.37 &5.39 &5.37& 5.39 & \hl{xxx}\\%
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$^3A_1 (\pi \rightarrow \pi^\star)$ &6.89 &6.79 &6.83 &6.84 &6.83& 6.84 & 6.85\\% 6.85 en 57
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\hline
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& \multicolumn{7}{c}{Cyclopropenethione} \\
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\hline
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$^1A_2 (n \rightarrow \pi^\star)$ &3.46 &3.47 &3.43 &3.44 &3.42& 3.44 \\
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$^1B_1 (n \rightarrow \pi^\star)$ &3.45 &3.42 &3.43 &3.45 &3.43& 3.45 \\
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$^1B_2 (\pi \rightarrow \pi^\star)$ &4.67 &4.66 &4.64 &4.66 &4.64& 4.66 \\
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$^1B_2 (n \rightarrow 3s)$ &5.26 &5.23 &5.34 &5.39 &5.39& 5.38 \\
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$^1A_1 (\pi \rightarrow \pi^\star)$ &5.53 &5.52 &5.49 &5.49 &5.48& 5.49 \\
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$^1B_2 (n \rightarrow 3p)$ &5.83 &5.86 &5.93 &5.95 &5.95& 5.91 \\%$^a$, mais les autres aussi !!
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$^3A_2 (n \rightarrow \pi^\star)$ &3.33 &3.34 &3.31 &3.31 &3.29& 3.31 \\
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$^3B_1 (n \rightarrow \pi^\star)$ &3.34 &3.30 &3.31 &3.34 &3.32& 3.34 \\
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$^3B_2 (\pi \rightarrow \pi^\star)$ &4.01 &4.03 &4.02 &4.04 &4.03& 4.04 \\
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$^3A_1 (\pi \rightarrow \pi^\star)$ &4.06 &4.09 &4.03 &4.04 &4.02& 4.04 \\
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\hline
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& \multicolumn{7}{c}{Methylenecyclopropene} \\
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\hline
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$^1B_2 (\pi \rightarrow \pi^\star)$ &4.38 &4.32 &4.31 &4.31 &4.31& 4.31 \\
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$^1B_1 (\pi \rightarrow \sigma^\star)$ &5.65 &5.35 &5.44 &5.47 &5.48& 5.46\\
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$^1A_2 (\pi \rightarrow 3p)$ &5.97 &5.86 &5.95 &5.98 &5.99& 5.96\\
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$^1A_1 (\pi \rightarrow \pi^\star)$ &6.17 &6.15 &6.13 &6.09 &6.10& 5.98\\%<= Stong mixing
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$^3B_2 (\pi \rightarrow \pi^\star)$ &3.50 &3.49 &3.50 &3.50 &3.50& 3.50\\
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$^3A_1 (\pi \rightarrow \pi^\star)$ &4.74 &4.74 &4.74 &4.75 &4.74& 4.74\\
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\hline
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\end{tabular}
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\begin{flushleft}
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%$^a${Significant mixing.}
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\end{flushleft}
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\end{small}
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\end{table}
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\clearpage
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\subsubsection{Acrolein, butadiene, and glyoxal}
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\begin{table}[htp]
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\caption{\small CC3 vertical transition energies of acrolein, butadiene, and glyoxal using various atomic basis sets.
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FC stands for frozen core. All values are in eV.}
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\label{Table-S3}
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\begin{small}
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\begin{tabular}{l|cccccc}
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\hline
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& {\Pop} & {\AVDZ} & {\AVTZ} & \multicolumn{2}{c}{\AVQZ} &{\DAVQZ} \\
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& FC & FC &FC & FC & Full & FC \\
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\hline
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& \multicolumn{6}{c}{Acrolein} \\
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\hline
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$^1A'' (n \rightarrow \pi^\star)$ &3.83 &3.77 &3.74 &3.75 &3.74\\
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$^1A' (\pi \rightarrow \pi^\star)$ &6.83 &6.67 &6.65 &6.65 &6.65\\
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$^1A'' (n \rightarrow \pi^\star)$ &6.94 &6.75 &6.75 &6.77 &6.76\\
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$^1A' (n \rightarrow 3s)$ &7.22 &6.99 &7.07 &7.11 &7.11\\
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$^3A'' (n \rightarrow \pi^\star)$ &3.55 &3.47 &3.46 &3.47 &3.46\\
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$^3A' (\pi \rightarrow \pi^\star)$ &3.94 &3.95 &3.94 &3.95 &3.94\\
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$^3A' (\pi \rightarrow \pi^\star)$ &6.25 &6.22 &6.19 &6.20 &6.19\\
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$^3A'' (\pi \rightarrow 3s)$ &6.81 &6.60 &6.61 &6.63 &6.62\\
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\hline
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& \multicolumn{6}{c}{Butadiene} \\
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\hline
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$^1B_u (\pi \rightarrow \pi^\star)$ &6.41 &6.25 &6.22 &6.21 &6.22\\
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$^1B_g (\pi \rightarrow 3s)$ &6.53 &6.26 &6.33 &6.35 &6.36\\
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$^1A_g (\pi \rightarrow \pi^\star)$ &6.73 &6.68 &6.67 &6.67 &6.67& 6.67\\
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$^1A_u (\pi \rightarrow 3p)$ &6.87 &6.57 &6.64 &6.66 &6.67\\
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$^1A_u (\pi \rightarrow 3p)$ &6.93 &6.73 &6.80 &6.82 &6.83\\
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$^1B_u (\pi \rightarrow 3p)$ &7.98 &7.86 &7.68 &7.54 &7.55\\
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$^3B_u (\pi \rightarrow \pi^\star)$ &3.35 &3.36 &3.36 &3.37 &3.36\\
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$^3A_g (\pi \rightarrow \pi^\star)$ &5.22 &5.21 &5.20 &5.21 &5.20\\
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$^3B_g (\pi \rightarrow 3s)$ &6.46 &6.20 &6.28 &6.30 &6.31\\
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\hline
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& \multicolumn{6}{c}{Glyoxal} \\
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\hline
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$^1A_u (n \rightarrow \pi^\star)$ &2.94 &2.90 &2.88 &2.88 &2.87& 2.88\\
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$^1B_g (n \rightarrow \pi^\star)$ &4.34 &4.30 &4.27 &4.27 &4.27& 4.27\\
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$^1A_g (n,n \rightarrow \pi^\star,\pi^\star)$&6.74 &6.70 &6.76 &6.76 &6.74& 6.76\\
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$^1B_g (n \rightarrow \pi^\star)$ &6.81 &6.59 &6.58 &6.59 &6.58& 6.58\\
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$^1B_u (n \rightarrow3p)$ &7.72 &7.55 &7.67 &7.72 &7.73& 7.72\\
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$^3A_u (n \rightarrow \pi^\star)$ &2.55 &2.49 &2.49 &2.49 &2.49& 2.49\\
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$^3B_g (n \rightarrow \pi^\star)$ &3.97 &3.91 &3.90 &3.91 &3.90& 3.91\\
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$^3B_u (\pi \rightarrow \pi^\star)$ &5.22 &5.20 &5.17 &5.18 &5.17& 5.18\\
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$^3A_g (\pi \rightarrow \pi^\star)$ &6.35 &6.34 &6.30 &6.31 &6.30& 6.31\\
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\hline
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\end{tabular}
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\end{small}
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\end{table}
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\clearpage
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\subsubsection{Acetone, cyanoformaldehyde, isobutene, propynal, thioacetone, and thiopropynal}
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\begin{table}[htp]
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\caption{\small CC3 vertical transition energies of acetone, cyanoformaldehyde, isobutene, propynal, thioacetone, and thiopropynal using various atomic basis sets.
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FC stands for frozen core. All values are in eV.}
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\label{Table-S4}
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\begin{small}
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\begin{tabular}{l|cccccc}
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\hline
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& {\Pop} & {\AVDZ} & {\AVTZ} & \multicolumn{2}{c}{\AVQZ} &{\DAVQZ} \\
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& FC & FC &FC & FC & Full & FC\\
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\hline
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& \multicolumn{5}{c}{Acetone} \\
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\hline
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$^1A_2 (n \rightarrow \pi^\star)$ &4.55 &4.50 &4.48 &4.49 &4.48\\
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$^1B_2 (n \rightarrow 3s)$ &6.65 &6.31 &6.43 &6.48 &6.49\\
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$^1A_2 (n \rightarrow 3p)$ &7.83 &7.37 &7.45 &7.48 &7.49\\
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$^1A_1 (n \rightarrow 3p)$ &7.81 &7.39 &7.48 &7.52 &7.53\\
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$^1B_2 (n \rightarrow 3p)$ &7.87 &7.56 &7.59 &7.60 &7.61\\
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$^3A_2 (n \rightarrow \pi^\star)$ &4.21 &4.16 &4.15 &4.17 &4.16\\
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$^3A_1 (\pi \rightarrow \pi^\star)$ &6.32 &6.31 &6.28 &6.30 &6.28\\
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\hline
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& \multicolumn{5}{c}{Cyanoformaldehyde} \\
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\hline
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$^1A'' (n \rightarrow \pi^\star)$ &3.91 &3.86 &3.83 &3.84 &3.83 &3.84\\
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$^1A'' (\pi \rightarrow \pi^\star)$ &6.64 &6.51 &6.42 &6.41 &6.41 &6.41\\
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$^3A'' (n \rightarrow \pi^\star)$ &3.53 &3.47 &3.46 &3.47 &3.46 &3.47\\
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$^3A' (\pi \rightarrow \pi^\star)$ &5.07 &5.03 &5.01 &5.02 &5.01 &5.02\\
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\hline
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& \multicolumn{5}{c}{Isobutene} \\
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\hline
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$^1B_1 (\pi \rightarrow 3s)$ &6.77 &6.39 &6.45 &6.47 &\\
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$^1A_1 (\pi \rightarrow 3p)$ &7.16 &7.00 &7.00 &6.99 &\\
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$^3A_1 (\pi \rightarrow \pi^\star)$ &4.52 &4.54 &4.53 &4.54 &\\
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\hline
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& \multicolumn{5}{c}{Propynal} \\
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\hline
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$^1A'' (n \rightarrow \pi^\star)$ &3.90 &3.85 &3.82 &3.83 &3.82 &3.83\\
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$^1A'' (\pi \rightarrow \pi^\star)$ &5.69 &5.59 &5.51 &5.50 &5.50 &5.50\\
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$^3A'' (n \rightarrow \pi^\star)$ &3.56 &3.50 &3.49 &3.50 &3.49 &\hl{xxx}\\
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$^3A' (\pi \rightarrow \pi^\star)$ &4.46 &4.40 &4.43 &4.44 &4.43 &4.44\\
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\hline
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& \multicolumn{5}{c}{Thioacetone} \\
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\hline
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$^1A_2 (n \rightarrow \pi^\star)$ &2.58 &2.59 &2.55 &2.56 &\\
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$^1B_2 (n \rightarrow 4s)$ &5.65 &5.44 &5.55 &5.60 &\\
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$^1A_1 (\pi \rightarrow \pi^\star)$ &6.09 &5.97 &5.90 &5.88 &\\
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$^1A_1 (n \rightarrow 4p)$ &6.95 &6.54 &6.61 &6.64 &\\
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$^1B_2 (n \rightarrow 4p)$ &6.59 &6.45 &6.51 &6.52 &\\
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$^3A_2 (n \rightarrow \pi^\star)$ &2.36 &2.36 &2.34 &2.35 &\\
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$^3A_1 (\pi \rightarrow \pi^\star)$ s&3.45 &3.51 &3.46 &3.47 &\\
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\hline
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& \multicolumn{5}{c}{Thiopropynal} \\
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\hline
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$^1A'' (n \rightarrow \pi^\star)$ &2.09 &2.09 &2.05 &2.06 &2.04\\
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$^3A'' (n \rightarrow \pi^\star)$ &1.84 &1.83 &1.81 &1.82 &\hl{xxx}\\
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\hline
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\end{tabular}
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\end{small}
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\end{table}
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\clearpage
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\subsection{Multi-reference results}
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\subsubsection{Cyanoacetylene, cyanogen, and diacetylene}
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\begin{table}[htp]
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\caption{\small Vertical transition energies of cyanoacetylene, cyanogen, and diacetylene using various atomic basis sets and
|
|
multi-reference methods. All values are in eV and have been obtained with within the FC approximation. The CASPT2 calculations
|
|
are performed with a level shift of 0.3 and a IPEA of 0.25. Pop, AVDZ, AVTZ, and AVQZ respectively stand for {\Pop}, {\AVDZ},
|
|
{\AVTZ}, and {\AVQZ}. }
|
|
\label{Table-S1b}
|
|
\begin{footnotesize}
|
|
\begin{tabular}{l|cccccccccccc}
|
|
\hline
|
|
& \multicolumn{4}{c}{CASPT2(8,8)} & \multicolumn{4}{c}{PC-NEVPT2(8,8)} & \multicolumn{4}{c}{SC-NEVPT2(8,8)} \\
|
|
& Pop &AVDZ & AVTZ & AVQZ & Pop &AVDZ & AVTZ & AVQZ& Pop &AVDZ & AVTZ & AVQZ \\
|
|
\hline
|
|
& \multicolumn{12}{c}{Cyanoacetylene} \\
|
|
\hline
|
|
$^1\Sigma^-$ & & 6.00 & 5.86 & & & 5.93 & 5.78 & & & 5.98 & 5.83 & \\
|
|
$^1\Delta$ & & 6.26 & 6.13 & & & 6.22 & 6.10 & & & 6.27 & 6.14 & \\
|
|
$^3\Sigma^+$ & & 4.47 & 4.45 & & & 4.46 & 4.45 & & & 4.51 & 4.49 & \\
|
|
$^3\Delta$ & & 5.30 & 5.21 & & & 5.28 & 5.19 & & & 5.31 & 5.23 & \\
|
|
\hline
|
|
& \multicolumn{12}{c}{Cyanogen} \\
|
|
\hline
|
|
$^1\Sigma_u^-$ & 6.63 & 6.56 & 6.40 & 6.37 & 6.56 & 6.49 & 6.32 & 6.29 & 6.61 & 6.54 & 6.37 & 6.34 \\
|
|
$^1\Delta_u$ & 6.93 & 6.84 & 6.70 & 6.66 & 6.91 & 6.81 & 6.66 & 6.63 & 6.95 & 6.86 & 6.71 & 6.68 \\
|
|
$^3\Sigma_u^+$ & 4.91 & 4.89 & 4.86 & 4.86 & 4.92 & 4.91 & 4.88 & 4.89 & 4.96 & 4.95 & 4.92 & 4.93 \\
|
|
$^1\Sigma_u^-$[F] & & 5.23 & 5.07 & & & 5.14 & 4.97 & & & 5.17 & 5.01 & \\
|
|
\hline
|
|
& \multicolumn{12}{c}{Diacetylene} \\
|
|
\hline
|
|
$^1\Sigma_u^-$ & & 5.56 & 5.43 & & & 5.47 & 5.33 & & & 5.53 & 5.39 & \\
|
|
$^1\Delta_u$ & & 5.80 & 5.68 & & & 5.73 & 5.61 & & & 5.78 & 5.67 & \\
|
|
$^3\Sigma_u^+$ & & 4.12 & 4.11 & & & 4.09 & 4.08 & & & 4.14 & 4.13 & \\
|
|
$^3\Delta_u$ & & 4.89 & 4.81 & & & 4.86 & 4.78 & & & 4.90 & 4.82 & \\
|
|
\hline
|
|
\end{tabular}
|
|
\end{footnotesize}
|
|
\end{table}
|
|
|
|
\clearpage
|
|
|
|
\section{Geometries}
|
|
|
|
Below are given the cartesian coordinates of the compounds investigated in this study.
|
|
These are provided in atomic units (bohr) and they have been obtained at the \CC{3}(full)/{\AVTZ} level of theory.
|
|
|
|
\subsection{Acetone}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 0.18807702
|
|
C 0.00000000 2.42007545 -1.31764698
|
|
C 0.00000000 -2.42007545 -1.31764698
|
|
O 0.00000000 0.00000000 2.48269094
|
|
H 0.00000000 4.03690733 -0.05185132
|
|
H 0.00000000 -4.03690733 -0.05185132
|
|
H 1.66061256 2.48420530 -2.53995285
|
|
H -1.66061256 2.48420530 -2.53995285
|
|
H 1.66061256 -2.48420530 -2.53995285
|
|
H -1.66061256 -2.48420530 -2.53995285
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Acrolein}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C -1.11645072 -0.68348783 0.00000000
|
|
C 1.20647847 0.83714564 0.00000000
|
|
C 3.46831059 -0.28872636 0.00000000
|
|
O -3.23666415 0.19187203 0.00000000
|
|
H -0.80613858 -2.74747338 0.00000000
|
|
H 0.98699813 2.86613511 0.00000000
|
|
H 5.20930864 0.77443560 0.00000000
|
|
H 3.60951559 -2.33000749 0.00000000
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Butadiene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 1.14656244 0.00000000 0.75468820
|
|
C -1.14656244 0.00000000 -0.75468820
|
|
C 3.48132647 0.00000000 -0.22482805
|
|
C -3.48132647 0.00000000 0.22482805
|
|
H 0.90770978 0.00000000 2.78883925
|
|
H -0.90770978 0.00000000 -2.78883925
|
|
H 3.77525814 0.00000000 -2.24895470
|
|
H -3.77525814 0.00000000 2.24895470
|
|
H 5.13664967 0.00000000 0.96861890
|
|
H -5.13664967 0.00000000 -0.96861890
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Cyanoacetylene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 -3.59120182
|
|
C 0.00000000 0.00000000 -1.30693904
|
|
C 0.00000000 0.00000000 1.28880240
|
|
N 0.00000000 0.00000000 3.48692211
|
|
H 0.00000000 0.00000000 -5.59619886
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Cyanoformaldehyde}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C -0.91561483 0.00000000 -1.22522833
|
|
C -0.01092219 0.00000000 1.39523175
|
|
N 0.64170259 0.00000000 3.48820325
|
|
O 0.50833684 0.00000000 -3.00337867
|
|
H -2.97202213 0.00000000 -1.42565674
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Cyanogen}
|
|
|
|
\begin{singlespace}
|
|
Ground state
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 1.30401924
|
|
C 0.00000000 0.00000000 -1.30401924
|
|
N 0.00000000 0.00000000 3.49784121
|
|
N 0.00000000 0.00000000 -3.49784121
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\begin{singlespace}
|
|
\noindent Lowest excited state
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 1.22784115
|
|
C 0.00000000 0.00000000 -1.22784115
|
|
N 0.00000000 0.00000000 3.56462559
|
|
N 0.00000000 0.00000000 -3.56462559
|
|
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Cyclopentadiene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 -2.33113051
|
|
C 0.00000000 2.22209092 -0.56871188
|
|
C 0.00000000 -2.22209092 -0.56871188
|
|
C 0.00000000 1.38514451 1.83772922
|
|
C 0.00000000 -1.38514451 1.83772922
|
|
H 1.66130504 0.00000000 -3.56414299
|
|
H -1.66130504 0.00000000 -3.56414299
|
|
H 0.00000000 4.16550405 -1.18116624
|
|
H 0.00000000 -4.16550405 -1.18116624
|
|
H 0.00000000 2.54514584 3.51352303
|
|
H 0.00000000 -2.54514584 3.51352303
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Cyclopropenone}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 1.27491826 -1.86930519
|
|
C 0.00000000 -1.27491826 -1.86930519
|
|
C 0.00000000 0.00000000 0.51814554
|
|
O 0.00000000 0.00000000 2.79326776
|
|
H 0.00000000 2.92791371 -3.05679837
|
|
H 0.00000000 -2.92791371 -3.05679837
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Cyclopropenethione}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 1.26230744 -2.86571925
|
|
C 0.00000000 -1.26230744 -2.86571925
|
|
C 0.00000000 0.00000000 -0.49233236
|
|
S 0.00000000 0.00000000 2.57821680
|
|
H 0.00000000 2.97773331 -3.95114059
|
|
H 0.00000000 -2.97773331 -3.95114059
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Diacetylene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 1.29447700
|
|
C 0.00000000 0.00000000 -1.29447700
|
|
C 0.00000000 0.00000000 3.58448429
|
|
C 0.00000000 0.00000000 -3.58448429
|
|
H 0.00000000 0.00000000 5.58943003
|
|
H 0.00000000 0.00000000 -5.58943003
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Furan}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 2.06365826 -0.60051250
|
|
C 0.00000000 -2.06365826 -0.60051250
|
|
C 0.00000000 1.35348578 1.86336416
|
|
C 0.00000000 -1.35348578 1.86336416
|
|
O 0.00000000 0.00000000 -2.13945332
|
|
H 0.00000000 3.86337287 -1.53765695
|
|
H 0.00000000 -3.86337287 -1.53765695
|
|
H 0.00000000 2.59168789 3.47168051
|
|
H 0.00000000 -2.59168789 3.47168051
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Glyoxal}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 1.21360282 0.75840215 0.00000000
|
|
C -1.21360282 -0.75840215 0.00000000
|
|
O 3.25581408 -0.26453186 0.00000000
|
|
O -3.25581408 0.26453186 0.00000000
|
|
H 0.96135276 2.81883243 0.00000000
|
|
H -0.96135276 -2.81883243 0.00000000
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Imidazole}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.41662795 2.06006259 0.00000000
|
|
C -1.52618386 -1.62343163 0.00000000
|
|
C 1.04160471 -1.93007427 0.00000000
|
|
N -1.90345764 0.94914956 0.00000000
|
|
N 2.24215443 0.38083431 0.00000000
|
|
H 0.65501634 4.07748278 0.00000000
|
|
H -3.57500545 1.84103166 0.00000000
|
|
H -3.06363894 -2.94559167 0.00000000
|
|
H 2.08673940 -3.67001102 0.00000000
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Isobutene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 2.70790758
|
|
C 0.00000000 0.00000000 0.18431282
|
|
C 0.00000000 2.39894572 -1.32482735
|
|
C 0.00000000 -2.39894572 -1.32482735
|
|
H 0.00000000 1.74848405 3.76691310
|
|
H 0.00000000 -1.74848405 3.76691310
|
|
H 0.00000000 4.05897160 -0.10582007
|
|
H 0.00000000 -4.05897160 -0.10582007
|
|
H 1.66026992 2.48337908 -2.55086178
|
|
H -1.66026992 2.48337908 -2.55086178
|
|
H 1.66026992 -2.48337908 -2.55086178
|
|
H -1.66026992 -2.48337908 -2.55086178
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Methylenecyclopropene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 0.53512883
|
|
C 0.00000000 0.00000000 3.04739824
|
|
C 0.00000000 1.25042956 -1.88571561
|
|
C 0.00000000 -1.25042956 -1.88571561
|
|
H 0.00000000 2.96887531 -2.96270271
|
|
H 0.00000000 -2.96887531 -2.96270271
|
|
H 0.00000000 1.75335023 4.08608382
|
|
H 0.00000000 -1.75335023 4.08608382
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Propynal}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C -0.78051115 0.00000000 -1.38900384
|
|
C -0.17873562 0.00000000 1.27825868
|
|
C 0.23763714 0.00000000 3.52644798
|
|
O 0.80143996 0.00000000 -3.04628328
|
|
H -2.80713069 0.00000000 -1.82768750
|
|
H 0.64026209 0.00000000 5.48853193
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Pyrrole}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 2.11924634 0.62676569
|
|
C 0.00000000 -2.11924634 0.62676569
|
|
C 0.00000000 1.34568862 -1.85506908
|
|
C 0.00000000 -1.34568862 -1.85506908
|
|
N 0.00000000 0.00000000 2.10934391
|
|
H 0.00000000 0.00000000 4.00257355
|
|
H 0.00000000 3.97648410 1.44830201
|
|
H 0.00000000 -3.97648410 1.44830201
|
|
H 0.00000000 2.56726559 -3.47837232
|
|
H 0.00000000 -2.56726559 -3.47837232
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
\subsection{Thioacetone}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 0.00000000 0.68476030
|
|
C 0.00000000 2.38541696 2.20685096
|
|
C 0.00000000 -2.38541696 2.20685096
|
|
S 0.00000000 0.00000000 -2.39920303
|
|
H 0.00000000 4.04609254 1.00090614
|
|
H 0.00000000 -4.04609254 1.00090614
|
|
H 1.65894780 2.42602225 3.43712000
|
|
H -1.65894780 2.42602225 3.43712000
|
|
H 1.65894780 -2.42602225 3.43712000
|
|
H -1.65894780 -2.42602225 3.43712000
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Thiophene}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C 0.00000000 2.33342542 -0.09858421
|
|
C 0.00000000 -2.33342542 -0.09858421
|
|
C 0.00000000 1.34371718 -2.48297725
|
|
C 0.00000000 -1.34371718 -2.48297725
|
|
S 0.00000000 0.00000000 2.17250692
|
|
H 0.00000000 4.29028016 0.44577296
|
|
H 0.00000000 -4.29028016 0.44577296
|
|
H 0.00000000 2.48760051 -4.16768392
|
|
H 0.00000000 -2.48760051 -4.16768392
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
\subsection{Thiopropynal}
|
|
|
|
\begin{singlespace}
|
|
\begin{verbatim}
|
|
C -0.00382924 0.00000000 -1.25249909
|
|
C -2.27832423 0.00000000 0.15152736
|
|
C -4.26309583 0.00000000 1.29548793
|
|
S 2.81920288 0.00000000 -0.00828974
|
|
H -0.23056990 0.00000000 -3.28862183
|
|
H -5.97712967 0.00000000 2.33206931
|
|
\end{verbatim}
|
|
\end{singlespace}
|
|
|
|
|
|
|
|
\clearpage
|
|
|
|
\section{Benchmark}
|
|
|
|
|
|
\end{document}
|
|
|