loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

bond lengths

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-01-21 21:31:16 +01:00
parent 1248e46b12
commit fdfce1cd4f
1 changed files with 41 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

50
BSE-PES.tex
View File

@ -416,20 +416,20 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
\begin{tabular}{llcccccccc} \begin{tabular}{llcccccccc}
& & \mc{8}{c}{Molecules} \\ & & \mc{8}{c}{Molecules} \\
\cline{3-10} \cline{3-10}
Method & Basis & \ce{H2} & \ce{LiH} & \ce{LiF}& \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} & \ce{HCl} \\ Method & Basis & \ce{H2} & \ce{LiH}& \ce{LiF}& \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} & \ce{HCl}\\
\hline \hline
CC3 & cc-pVDZ & 1.438 & 3.043 & 3.012 & 2.114 & 2.166 & 2.444 & 2.740 & 2.435 \\ CC3 & cc-pVDZ & 1.438 & 3.043 & 3.012 & 2.114 & 2.166 & 2.444 & 2.740 & 2.435 \\
& cc-pVTZ & 1.403 & 3.011 & 2.961 & 2.079 & 2.143 & 2.392 & 2.669 & 2.413 \\ & cc-pVTZ & 1.403 & 3.011 & 2.961 & 2.079 & 2.143 & 2.392 & 2.669 & 2.413 \\
& cc-pVQZ & 1.402 & 3.019 & & & & & & \\ & cc-pVQZ & 1.402 & 3.019 & 2.963 & 2.075 & 2.136 & 2.390 & 2.663 & 2.403 \\
CCSD & cc-pVDZ & & & & & & & & \\ CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.101 & 2.149 & 2.435 & 2.695 & 2.433 \\
& cc-pVTZ & & & & & & & & \\ & cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.064 & 2.126 & 2.382 & 2.629 & 2.409 \\
& cc-pVQZ & & & & & & & & \\ & cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.059 & 2.118 & 2.118 & 2.621 & 2.398 \\
CC2 & cc-pVDZ & & & & & & & & \\ CC2 & cc-pVDZ & 1.426 & 3.046 & 3.026 & 2.146 & 2.187 & 2.444 & 2.710 & 2.427 \\
& cc-pVTZ & & & & & & & & \\ & cc-pVTZ & 1.393 & 3.008 & 2.995 & 2.109 & 2.163 & 2.394 & 2.664 & 2.406 \\
& cc-pVQZ & & & & & & & & \\ & cc-pVQZ & 1.391 & 2.989 & 2.982 & 2.106 & 2.156 & 2.393 & 2.665 & 2.396 \\
MP2 & cc-pVDZ & & & & & & & & \\ MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.133 & 2.166 & 2.431 & 2.681 & 2.426 \\
& cc-pVTZ & & & & & & & & \\ & cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.095 & 2.144 & 2.383 & 2.636 & 2.405 \\
& cc-pVQZ & & & & & & & & \\ & cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.091 & 2.137 & 2.382 & 2.634 & 2.395 \\
BSE@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\ BSE@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\
& cc-pVTZ & & & & & & & & \\ & cc-pVTZ & & & & & & & & \\
& cc-pVQZ & & & & & & & & \\ & cc-pVQZ & & & & & & & & \\
@ -442,6 +442,34 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
RPA@HF & cc-pVDZ & & & & & & & & \\ RPA@HF & cc-pVDZ & & & & & & & & \\
& cc-pVTZ & & & & & & & & \\ & cc-pVTZ & & & & & & & & \\
& cc-pVQZ & & & & & & & & \\ & cc-pVQZ & & & & & & & & \\
% FROZEN CORE VERSION
% Method & Basis & \ce{H2} & \ce{LiH}& \ce{LiF}& \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} & \ce{HCl}\\
% \hline
% CC3 & cc-pVDZ & 1.438 & 3.052 & 3.014 & 2.115 & 2.167 & 2.447 & 2.741 & 2.438 \\
% & cc-pVTZ & 1.403 & 3.036 & 2.985 & 2.087 & 2.150 & 2.405 & 2.672 & 2.414 \\
% & cc-pVQZ & 1.402 & 3.037 & 2.985 & 2.080 & 2.142 & 2.398 & 2.667 & 2.413 \\
% CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.101 & 2.149 & 2.435 & 2.695 & 2.433 \\
% & cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.064 & 2.126 & 2.382 & 2.629 & 2.409 \\
% & cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.059 & 2.118 & 2.380 & 2.621 & 2.398 \\
% CC2 & cc-pVDZ & & & & & & & & \\
% & cc-pVTZ & & & & & & & & \\
% & cc-pVQZ & & & & & & & & \\
% MP2 & cc-pVDZ & 1.426 & 3.049 & 3.012 & 2.134 & 2.167 & 2.433 & 2.681 & 2.429 \\
% & cc-pVTZ & 1.393 & 3.026 & 2.990 & 2.104 & 2.151 & 2.395 & 2.640 & 2.407 \\
% & cc-pVQZ & 1.391 & 3.026 & 2.990 & 2.098 & 2.144 & 2.389 & 2.638 & 2.405 \\
% BSE@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\
% & cc-pVTZ & & & & & & & & \\
% & cc-pVQZ & & & & & & & & \\
% RPA@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\
% & cc-pVTZ & & & & & & & & \\
% & cc-pVQZ & & & & & & & & \\
% RPAx@HF & cc-pVDZ & & & & & & & & \\
% & cc-pVTZ & & & & & & & & \\
% & cc-pVQZ & & & & & & & & \\
% RPA@HF & cc-pVDZ & & & & & & & & \\
% & cc-pVTZ & & & & & & & & \\
% & cc-pVQZ & & & & & & & & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}