loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD

Browse Source
This commit is contained in:
2487 2021-04-14 11:41:23 +02:00
commit f93d5fcff4
2 changed files with 1275 additions and 82 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

69
Manuscript/CBD.tex
View File

@ -439,22 +439,75 @@ CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\
\end{squeezetable} \end{squeezetable}
%%% %%% %%% %%% %%% %%% %%% %%%
%%% TABLE II %%% %%% TABLE IV %%%
\begin{squeezetable}
\begin{table} \begin{table}
\caption{ \caption{
Vertical excitation energies (with respect to the singlet $\text{X}\,{}^1B_{1g}$ ground state) of the $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states of CBD at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3A_{2g}$ state. Standard vertical excitation energies (with respect to the singlet $\text{X}\,{}^1B_{1g}$ ground state) of the $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states of CBD at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3A_{2g}$ state.
\label{tab:sf_D4h}} \label{tab:D4h}}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lrrr} \begin{tabular}{llrrr}
& \mc{3}{c}{Excitation energies (eV)} \\ & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\
\cline{2-4} \cline{3-5}
Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\ Method & Basis & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\
\hline \hline
CCSD & 6-31+G(d) & $0.148$ & $1.788$ & \\
& aug-cc-pVDZ & $0.1$ & $1.65$ & \\
& aug-cc-pVTZ & $0.085$ & $1.6$ & \\
& aug-cc-pVQZ & $0.084$ & $1.588$ & \\[0.1cm]
CC3 & 6-31+G(d) & & $1.809$ & $2.836$ \\
& aug-cc-pVDZ & & $1.695$ & $2.646$ \\
& aug-cc-pVTZ & & $1.662$ & $2.72$ \\[0.1cm]
CCSDT & 6-31+G(d) & $0.21$ & $1.751$ & $2.565$ \\
& aug-cc-pVDZ & $0.165$ & $1.659$ & $2.45$ \\
& aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm]
CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\
& aug-cc-pVDZ & & $1.539$ & $1.934$ \\[0.1cm]
CCSDTQ & 6-31+G(d) & $0.205$ & $1.593$ & $2.134$ \\[0.1cm]
SA2-CASSCF(4,4) & 6-31+G(d) & $0.447$ & $2.257$ & $3.549$ \\
& aug-cc-pVDZ & $0.438$ & $2.24$ & $3.443$ \\
& aug-cc-pVTZ & $0.434$ & $2.234$ & $3.424$ \\
& aug-cc-pVQZ & $0.435$ & $2.235$ & $3.427$ \\[0.1cm]
CASPT2(4,4) & 6-31+G(d) & $0.176$ & $1.588$ & $1.899$ \\
& aug-cc-pVDZ & $0.137$ & $1.54$ & $1.708$ \\
& aug-cc-pVTZ & $0.128$ & $1.506$ & $1.635$ \\
& aug-cc-pVQZ & $0.128$ & $1.498$ & $1.612$ \\[0.1cm]
SC-NEVPT2(4,4) & 6-31+G(d) & $0.083$ & $1.52$ & $1.38$ \\
& aug-cc-pVDZ & $0.037$ & $1.465$ & $1.14$ \\
& aug-cc-pVTZ & $0.024$ & $1.428$ & $1.055$ \\
& aug-cc-pVQZ & $0.024$ & $1.42$ & $1.03$ \\[0.1cm]
PC-NEVPT2(4,4) & 6-31+G(d) & $0.085$ & $1.496$ & $1.329$ \\
& aug-cc-pVDZ & $0.039$ & $1.44$ & $1.088$ \\
& aug-cc-pVTZ & $0.026$ & $1.403$ & $1.003$ \\
& aug-cc-pVQZ & $0.026$ & $1.395$ & $0.977$ \\[0.1cm]
MRCI(4,4) & 6-31+G(d) & $0.297$ & $1.861$ & $2.571$ \\
& aug-cc-pVDZ & $0.273$ & $1.823$ & $2.419$ \\
& aug-cc-pVTZ & $0.271$ & $1.824$ & $2.415$ \\
& aug-cc-pVQZ & $0.273$ & $1.825$ & $2.413$ \\[0.1cm]
SA2-CASSCF(12,12) & 6-31+G(d) & $0.386$ & $1.974$ & $2.736$ \\
& aug-cc-pVDZ & $0.374$ & $1.947$ & $2.649$ \\
& aug-cc-pVTZ & $0.37$ & $1.943$ & $2.634$ \\
& aug-cc-pVQZ & $0.371$ & $1.945$ & $2.637$ \\[0.1cm]
CASPT2(12,12) & 6-31+G(d) & $0.235$ & $1.635$ & $2.17$ \\
& aug-cc-pVDZ & $0.203$ & $1.588$ & $2.015$ \\
& aug-cc-pVTZ & $0.183$ & $1.538$ & $1.926$ \\
& aug-cc-pVQZ & $0.179$ & $1.522$ & $1.898$ \\[0.1cm]
SC-NEVPT2(12,12) & 6-31+G(d) & $0.218$ & $1.644$ & $2.143$ \\
& aug-cc-pVDZ & $0.189$ & $1.6$ & $1.991$ \\
& aug-cc-pVTZ & $0.165$ & $1.546$ & $1.892$ \\
& aug-cc-pVQZ & $0.16$ & $1.529$ & $1.862$ \\[0.1cm]
PC-NEVPT2(12,12) & 6-31+G(d) & $0.189$ & $1.579$ & $2.02$ \\
& aug-cc-pVDZ & $0.156$ & $1.53$ & $1.854$ \\
& aug-cc-pVTZ & $0.131$ & $1.476$ & $1.756$ \\
& aug-cc-pVQZ & $0.126$ & $1.46$ & $1.727$ \\[0.1cm]
CIPSI & 6-31+G(d) & $0.2010\pm 0.0030$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\
& aug-cc-pVDZ & $0.1570\pm 0.0030$ & $1.587\pm 0.005$ & $2.102\pm 0.027$ \\
& aug-cc-pVTZ & $0.169\pm 0.029$ & $1.63\pm 0.05$ & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table} \end{table}
\end{squeezetable}
%%% %%% %%% %%% %%% %%% %%% %%%
%================================================ %================================================

1288
Notebooks/CBD.nb
View File

File diff suppressed because it is too large Load Diff