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update CCSDTQ

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Pierre-Francois Loos 2020-11-15 16:00:55 +01:00
parent f932c685ca
commit 2af76a2c14
2 changed files with 2 additions and 2 deletions
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CC_cc-pvdz.txt
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@ -235,7 +235,7 @@ CC3 -263.576087839704883 -0.906214393900430
CC4 -263.577327205407130 -0.907453759605642
CCSD -263.534747974086542 -0.864874528282081
CCSDT -263.573862010899859 -0.903988565095408
CCSDTQ
CCSDTQ -263.576990082064299 -0.907116636262810
CCSD(T) -263.5739685 -0.9040950542
========

2
Manuscript/Ec.tex
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@ -146,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\
CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & & & & & & & $-295.5712$ & $-955.4$ & & \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & & \\
\hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline