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Pierre-Francois Loos 2020-01-30 22:39:44 +01:00
parent 0372c9b34f
commit fb5144c508
1 changed files with 3 additions and 3 deletions
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BSE-PES.tex
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@ -469,11 +469,11 @@ SI stands for singlet instability.
RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.436 & 2.083 & 2.144 & 2.403 & 2.691 \\ 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 & glitch & 2.408 & 2.065 & 2.114 & glitch & glitch \\ & cc-pVTZ & 1.388 & 3.013 & glitch & 2.408 & 2.065 & 2.114 & glitch & glitch \\
& cc-pVQZ & 1.382 & 3.013 & & & & & & \\ & cc-pVQZ & 1.382 & 3.013 & & & & & & \\
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.424 & 2.077 & 2.130 & 2.417 & SI \\ 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 & 2.971 & 2.400 & 2.046 & 2.110 & 2.368 & \\ & cc-pVTZ & 1.395 & 3.003 & 2.971 & 2.400 & 2.046 & 2.110 & 2.368 & 2.568 \\
& cc-pVQZ & 1.394 & 3.011 & & & & & & \\ & cc-pVQZ & 1.394 & 3.011 & & & & & & \\
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.424 & 2.083 & 2.134 & 2.416 & 2.623 \\ 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 & \\ & cc-pVTZ & 1.388 & 2.978 & 2.939 & 2.396 & 2.045 & 2.110 & 2.362 & 2.579 \\
& cc-pVQZ & 1.386 & 2.994 & & & & & & \\ & cc-pVQZ & 1.386 & 2.994 & & & & & & \\
% 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}\\