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mv CC.txt

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This commit is contained in:
Pierre-Francois Loos 2020-11-27 11:12:05 +01:00
parent d736e7148e
commit c24093392c
2 changed files with 3 additions and 3 deletions
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CC_cc-pvdz.txt → Data/CC_cc-pvdz.txt
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@ -175,7 +175,7 @@ CC3 -231.581387684239189 -0.859142698599615
CC4 -231.582831060510870 -0.860586074871286 CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854 CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076 CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ CCSDTQ -231.582610176865614 -0.860365191225800
CCSD(T) -231.5797739 -0.8575289144 CCSD(T) -231.5797739 -0.8575289144
======== ========
@ -296,7 +296,7 @@ CC3 -263.612018090419497 -0.898365293520950
CC4 -263.612916665641080 -0.899263868742531 CC4 -263.612916665641080 -0.899263868742531
CCSD -263.571629105471231 -0.857976308572695 CCSD -263.571629105471231 -0.857976308572695
CCSDT -263.609733227090373 -0.896080430191809 CCSDT -263.609733227090373 -0.896080430191809
CCSDTQ CCSDTQ -263.612628875418693 -0.898976078520330
CCSD(T) -263.6098782 -0.8962254031 CCSD(T) -263.6098782 -0.8962254031
========= =========

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 \hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\ 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 & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ 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 & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\ CCSDTQ & $-231.5826$ & $-860.4$ & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & $-263.6126$ & $-899.0$ & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\
\hline \hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\ 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 \hline