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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec

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Mickaël Véril 2020-11-30 11:19:56 +01:00
commit 3c54081d5f
2 changed files with 4 additions and 4 deletions
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4
Data/CC_cc-pvdz.txt
View File

@ -84,7 +84,7 @@ CC3 -225.611468227039040 -0.776111512572204
CC4 -225.612560996345906 -0.777204281879068
CCSD -225.579555600773460 -0.744198886306645
CCSDT -225.609907888416501 -0.774551173949665
CCSDTQ
CCSDTQ -225.612306190838837 -0.776949476371663
CCSD(T) -225.6098794 -0.7745226855
=======
@ -266,7 +266,7 @@ CC3 -247.594784382246985 -0.879599675234389
CC4 -247.596006679647360 -0.880821972634781
CCSD -247.555886089592008 -0.840701382579433
CCSDT -247.593059610264277 -0.877874903251700
CCSDTQ
CCSDTQ -247.596006679647360 -0.880821972634781
CCSD(T) -247.592917 -0.877732293
==========

4
Manuscript/Ec.tex
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@ -112,7 +112,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline
CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & $-552.0155$ & $-694.5$ \\
CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & $-552.0461$ & $-725.1$ \\
CCSDTQ & $-193.5465$ & $-738.2$ & $-229.4100$ & $-766.7$ & & & $-209.5860$ & $-757.4$ & $-552.0485$ & $-727.5$ \\
CCSDTQ & $-193.5465$ & $-738.2$ & $-229.4100$ & $-766.7$ & $-225.6123$ & $-776.9$ & $-209.5860$ & $-757.4$ & $-552.0485$ & $-727.5$ \\
\hline
CCSD(T) & $-193.5439$ & $-735.6$ & $-229.4073$ & $-764.0$ & $-225.6099$ & $-774.5$ & $-209.5836$ & $-754.9$ & $-552.0458$ & $-724.8$
\\
@ -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 & $-231.5826$ & $-860.4$ & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & $-263.6126$ & $-899.0$ & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\
CCSDTQ & $-231.5826$ & $-860.4$ & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & $-247.5960$ & $-880.8$ & $-263.6126$ & $-899.0$ & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\
\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