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Pierre-Francois Loos 2020-01-22 18:29:52 +01:00
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BSE-PES.tex
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@ -430,18 +430,18 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.133 & 2.166 & 2.431 & 2.681 & 2.426 \\ MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.133 & 2.166 & 2.431 & 2.681 & 2.426 \\
& cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.095 & 2.144 & 2.383 & 2.636 & 2.405 \\ & cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.095 & 2.144 & 2.383 & 2.636 & 2.405 \\
& cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.091 & 2.137 & 2.382 & 2.634 & 2.395 \\ & cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.091 & 2.137 & 2.382 & 2.634 & 2.395 \\
BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 2.999 & 2.107 & & & & \\ BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 2.999 & 2.107 & 2.153 & & & \\
& cc-pVTZ & 1.404 & 3.023 & X & & & & & \\ & cc-pVTZ & 1.404 & 3.023 & glitch & & & & & \\
& cc-pVQZ & 1.399 & & & & & & & \\ & cc-pVQZ & 1.399 & & & & & & & \\
RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.083 & & & & \\ RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.083 & 2.144 & & & \\
& cc-pVTZ & 1.388 & 3.013 & X & & & & & \\ & cc-pVTZ & 1.388 & 3.013 & glitch & & & & & \\
& cc-pVQZ & 1.382 & & & & & & & \\ & cc-pVQZ & 1.382 & & & & & & & \\
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.077 & & & & \\ RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.077 & 2.130 & & & \\
& cc-pVTZ & 1.395 & 3.003 & <2.990 & & & & & \\ & cc-pVTZ & 1.395 & 3.003 & <2.990 & & & & & \\
& cc-pVQZ & 1.394 & & & & & & & \\ & cc-pVQZ & 1.394 & & & & & & & \\
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.083 & & & & \\ RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.083 & 2.134 & & & \\
& cc-pVTZ & 1.388 & 2.978 & <2.990 & & & & & \\ & cc-pVTZ & 1.388 & 2.978 & <2.990 & & & & & \\
& cc-pVQZ & 1.386 & & & & & & & \\ & cc-pVQZ & 1.386 & & & & & & & \\
% FROZEN CORE VERSION % FROZEN CORE VERSION
% 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