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Req

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Pierre-Francois Loos 2020-02-04 23:31:56 +01:00
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BSE-PES.tex
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@ -469,7 +469,7 @@ Additional graphs for other basis sets can be found in the {\SI}.
\caption{
Equilibrium distances (in bohr) of the ground state of diatomic molecules obtained at various levels of theory and basis sets.
The reference CC3 and corresponding BSE@{\GOWO}@HF data are highlighted in bold black and bold red for visual convenience, respectively.
The values in parenthesis have been obtained via a Morse fit of the PES.
The values in parenthesis have been obtained by fitting a Morse potential to the PES.
}
\label{tab:Req}
@ -477,32 +477,32 @@ The values in parenthesis have been obtained via a Morse fit of the PES.
\begin{tabular}{llcccccccc}
& & \mc{8}{c}{Molecules} \\
\cline{3-10}
Method & Basis & \ce{H2} & \ce{LiH}& \ce{LiF}& \ce{HCl}& \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} \\
Method & Basis & \ce{H2} & \ce{LiH} & \ce{LiF} & \ce{HCl} & \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} \\
\hline
CC3 & cc-pVDZ & 1.438 & 3.043 & 3.012 & 2.435 & 2.114 & 2.166 & 2.444 & 2.740 \\
& cc-pVTZ & 1.403 & 3.011 & 2.961 & 2.413 & 2.079 & 2.143 & 2.392 & 2.669 \\
& cc-pVQZ &\bb{1.402} &\bb{3.019} &\bb{2.963} &\bb{2.403} &\bb{2.075} &\bb{2.136} &\bb{2.390} &\bb{2.663} \\
CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.433 & 2.101 & 2.149 & 2.435 & 2.695 \\
& cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.409 & 2.064 & 2.126 & 2.382 & 2.629 \\
& cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.398 & 2.059 & 2.118 & 2.118 & 2.621 \\
CC2 & cc-pVDZ & 1.426 & 3.046 & 3.026 & 2.427 & 2.146 & 2.187 & 2.444 & 2.710 \\
& cc-pVTZ & 1.393 & 3.008 & 2.995 & 2.406 & 2.109 & 2.163 & 2.394 & 2.664 \\
& cc-pVQZ & 1.391 & 2.989 & 2.982 & 2.396 & 2.106 & 2.156 & 2.393 & 2.665 \\
MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.426 & 2.133 & 2.166 & 2.431 & 2.681 \\
& cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.405 & 2.095 & 2.144 & 2.383 & 2.636 \\
& cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.395 & 2.091 & 2.137 & 2.382 & 2.634 \\
BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 3.000 & 2.454 & 2.107 & 2.153 & 2.407 & 2.700 \\
& cc-pVTZ & 1.404 & 3.023 & (2.982) & 2.410 & 2.068 & 2.116 & (2.389) & (2.647) \\
& cc-pVQZ &\rb{1.399} &\rb{3.017} &\rb{(2.974)}&\rb{(2.408)}&\rb{(2.070)}&\rb{(2.130)}&\rb{(2.383)}&\rb{(2.640)} \\
RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.436 & 2.083 & 2.144 & 2.403 & 2.691 \\
& cc-pVTZ & 1.388 & 3.013 & (2.965) & 2.408 & 2.065 & 2.114 & (2.370) & (2.584) \\
& cc-pVQZ & 1.382 & 3.013 & (2.965) & (2.389) & (2.045) & (2.110) & (2.367) & (2.571) \\
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.424 & 2.077 & 2.130 & 2.417 & 2.611 \\
& cc-pVTZ & 1.395 & 3.003 &\gb{2.971} & 2.400 & 2.046 & 2.110 & 2.368 & 2.568 \\
& cc-pVQZ & 1.394 & 3.011 & (2.943) & (2.393) & (2.041) & (2.105) & (2.367) & (2.563) \\
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.424 & 2.083 & 2.134 & 2.416 & 2.623 \\
& cc-pVTZ & 1.388 & 2.978 & 2.939 & 2.396 & 2.045 & 2.110 & 2.362 & 2.579 \\
& cc-pVQZ & 1.386 & 2.994 & (2.946) & (2.385) & (2.042) & (2.104) & (2.365) & (2.571) \\
CC3 & cc-pVDZ & 1.438 & 3.043 & 3.012 & 2.435 & 2.114 & 2.166 & 2.444 & 2.740 \\
& cc-pVTZ & 1.403 & 3.011 & 2.961 & 2.413 & 2.079 & 2.143 & 2.392 & 2.669 \\
& cc-pVQZ &\bb{1.402} &\bb{3.019} &\bb{2.963} &\bb{2.403} &\bb{2.075} &\bb{2.136} &\bb{2.390} &\bb{2.663} \\
CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.433 & 2.101 & 2.149 & 2.435 & 2.695 \\
& cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.409 & 2.064 & 2.126 & 2.382 & 2.629 \\
& cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.398 & 2.059 & 2.118 & 2.118 & 2.621 \\
CC2 & cc-pVDZ & 1.426 & 3.046 & 3.026 & 2.427 & 2.146 & 2.187 & 2.444 & 2.710 \\
& cc-pVTZ & 1.393 & 3.008 & 2.995 & 2.406 & 2.109 & 2.163 & 2.394 & 2.664 \\
& cc-pVQZ & 1.391 & 2.989 & 2.982 & 2.396 & 2.106 & 2.156 & 2.393 & 2.665 \\
MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.426 & 2.133 & 2.166 & 2.431 & 2.681 \\
& cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.405 & 2.095 & 2.144 & 2.383 & 2.636 \\
& cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.395 & 2.091 & 2.137 & 2.382 & 2.634 \\
BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 3.000 & 2.454 & 2.107 & 2.153 & 2.407 & (2.698) \\
& cc-pVTZ & 1.404 & 3.023 & (2.982) & 2.410 &2.068(2.074) & 2.116 & (2.389) & (2.647) \\
& cc-pVQZ &\rb{1.399} &\rb{3.017} &\rb{(2.974)} &\gb{(2.408)} &\gb{(2.070)} &\gb{(2.130)} &\gb{(2.383)} &\rb{(2.640)}\\
RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.436 & 2.083 & 2.144 & 2.403 & (2.629) \\
& cc-pVTZ & 1.388 & 2.988 & (2.965) & 2.408 &2.065(2.048) & 2.114 & (2.370) & (2.584) \\
& cc-pVQZ & 1.382 &3.013(2.998) & (2.965) &\gb{(2.389)} &\gb{(2.045)} &\gb{(2.110)} &\gb{(2.367)} & (2.571) \\
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.424 & 2.077 & 2.130 & 2.417 & 2.611 \\
& cc-pVTZ & 1.395 & 3.003 & 2.943 & 2.400 & 2.046 & 2.110 & 2.368 & 2.568 \\
& cc-pVQZ & 1.394 & 3.011 &\gb{(2.943)} &\gb{(2.393)} &\gb{(2.041)} &\gb{(2.105)} &\gb{(2.367)} &\gb{(2.563)} \\
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.424 & 2.083 & 2.134 & 2.416 & 2.623 \\
& cc-pVTZ & 1.388 & 2.978 & 2.939 & 2.396 & 2.045 & 2.110 & 2.362 & 2.579 \\
& cc-pVQZ & 1.386 & 2.994 &\gb{(2.946)} &\gb{(2.385)} &\gb{(2.042)} &\gb{(2.104)} &\gb{(2.365)} &\gb{(2.571)} \\
% FROZEN CORE VERSION
% Method & Basis & \ce{H2} & \ce{LiH}& \ce{LiF}& \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} & \ce{HCl}\\
% \hline