diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 38febee..bb1304a 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -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} %%% %%% %%% %%% -%%% TABLE II %%% +%%% TABLE IV %%% +\begin{squeezetable} \begin{table} \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. - \label{tab:sf_D4h}} + 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:D4h}} \begin{ruledtabular} - \begin{tabular}{lrrr} - & \mc{3}{c}{Excitation energies (eV)} \\ - \cline{2-4} - Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\ + \begin{tabular}{llrrr} + & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\ + \cline{3-5} + Method & Basis & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\ \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{ruledtabular} \end{table} +\end{squeezetable} %%% %%% %%% %%% %================================================ diff --git a/Notebooks/CBD.nb b/Notebooks/CBD.nb index be376a1..4d44942 100644 --- a/Notebooks/CBD.nb +++ b/Notebooks/CBD.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 238240, 5772] -NotebookOptionsPosition[ 233436, 5677] -NotebookOutlinePosition[ 233830, 5693] -CellTagsIndexPosition[ 233787, 5690] +NotebookDataLength[ 283072, 6912] +NotebookOptionsPosition[ 277930, 6812] +NotebookOutlinePosition[ 278324, 6828] +CellTagsIndexPosition[ 278281, 6825] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -37,7 +37,8 @@ Cell[BoxData[{ mhchem}\>\"", ",", "\"\<\\\\definecolor{darkgreen}{RGB}{0, 180, 0}\>\""}], "}"}]}]}], "]"}], ";"}]}], "Input", InitializationCell->True, - CellLabel->"In[1]:=",ExpressionUUID->"73548dbc-1321-4b7c-9133-54658820615c"] + CellLabel-> + 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