From c24093392ce86239dbef6e5b85cadb99f7bd2240 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 27 Nov 2020 11:12:05 +0100 Subject: [PATCH] mv CC.txt --- CC_cc-pvdz.txt => Data/CC_cc-pvdz.txt | 4 ++-- Manuscript/Ec.tex | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) rename CC_cc-pvdz.txt => Data/CC_cc-pvdz.txt (99%) diff --git a/CC_cc-pvdz.txt b/Data/CC_cc-pvdz.txt similarity index 99% rename from CC_cc-pvdz.txt rename to Data/CC_cc-pvdz.txt index 2542979..14672ac 100644 --- a/CC_cc-pvdz.txt +++ b/Data/CC_cc-pvdz.txt @@ -175,7 +175,7 @@ CC3 -231.581387684239189 -0.859142698599615 CC4 -231.582831060510870 -0.860586074871286 CCSD -231.544033762253434 -0.821788776613854 CCSDT -231.580171299040643 -0.857926313401076 -CCSDTQ +CCSDTQ -231.582610176865614 -0.860365191225800 CCSD(T) -231.5797739 -0.8575289144 ======== @@ -296,7 +296,7 @@ CC3 -263.612018090419497 -0.898365293520950 CC4 -263.612916665641080 -0.899263868742531 CCSD -263.571629105471231 -0.857976308572695 CCSDT -263.609733227090373 -0.896080430191809 -CCSDTQ +CCSDTQ -263.612628875418693 -0.898976078520330 CCSD(T) -263.6098782 -0.8962254031 ========= diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index 131ae56..6fd6e04 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -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 & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\ + 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 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