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update CC4

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This commit is contained in:
Pierre-Francois Loos 2020-11-05 11:58:05 +01:00
parent 4aeba658f6
commit 674052c516
2 changed files with 6 additions and 6 deletions
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8
CC_cc-pvdz.txt
View File

@ -166,7 +166,7 @@ CC3 -552.047270750728444 -0.726268305928940
CC4 -552.048664989321765 -0.727662544525096
CCSD -552.015457778804375 -0.694455334004781
CCSDT -552.046137469176301 -0.725135024376793
CCSDTQ
CCSDTQ -552.048452934484089 -0.727450489687365
CCSD(T) -552.0458121 -0.7248096552
=======
@ -286,7 +286,7 @@ MP3 -247.549220047586402 -0.834035340573813
MP4 -247.595108304867409 -0.879923597854822
CC2 -247.531513026372 -0.816328319360
CC3 -247.594784382246985 -0.879599675234389
CC4
CC4 -247.596006679647360 -0.880821972634781
CCSD -247.555886089592008 -0.840701382579433
CCSDT -247.593059610264277 -0.877874903251700
CCSDTQ
@ -343,7 +343,7 @@ MP3 -295.515200031440543 -0.899456957539510
MP4 -295.574313404387055 -0.958570330486010
CC2 -295.524712564571 -0.908969490669
CC3 -295.570596292645462 -0.954853218744419
CC4
CC4 -295.571623462749471 -0.955880388848436
CCSD -295.524844022789694 -0.909100948888639
CCSDT -295.567328187306430 -0.951585113405389
CCSDTQ
@ -372,7 +372,7 @@ MP3 -279.580912529411535 -0.863593139716035
MP4 -279.634037190758932 -0.916717801063422
CC2 -279.581725808334 -0.864406418639
CC3 -279.632903200419094 -0.915583810723581
CC4
CC4 -279.633395016566340 -0.916075626870853
CCSD -279.591139307707863 -0.873819918012385
CCSDT -279.630035882850507 -0.912716493155011
CCSDTQ

4
Manuscript/Ec.tex
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@ -83,7 +83,7 @@
\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 & & & $-229.4100$ & $-766.7$ & & & & & & \\
CCSDTQ & & & $-229.4100$ & $-766.7$ & & & & & $-552.0485$ & $-727.5$ \\
\hline
CCSD(T) & $-193.5439$ & $-735.6$ & $-229.4073$ & $-764.0$ & $-225.6099$ & $-774.5$ & $-209.5836$ & $-754.9$ & $-552.0458$ & $-724.8$
\\
@ -112,7 +112,7 @@
\hline
CC2 & $-231.5117$ & $-789.4$ & $-263.5475$ & $-844.5$ & $-263.5188$ & $-848.9$ & $-247.5315$ & $-816.3$ & $-263.5550$ & $-841.3$ & $-295.5247$ & $-909.0$ & $-279.5817$ & $-864.4$ \\
CC3 & $-231.5814$ & $-859.1$ & $-263.6045$ & $-901.5$ & $-263.5761$ & $-906.2$ & $-247.5948$ & $-879.6$ & $-263.6120$ & $-898.4$ & $-295.5706$ & $-954.9$ & $-279.6329$ & $-915.6$ \\
CC4 & $-231.5828$ & $-860.6$ & $-263.6056$ & $-902.6$ & $-263.5773$ & $-907.5$ & & & $-263.6129$ & $-899.3$ \\
CC4 & $-231.5828$ & $-860.6$ & $-263.6056$ & $-902.6$ & $-263.5773$ & $-907.5$ & $-247.5960$ & $-880.8$ & $-263.6129$ & $-899.3$ & $-295.5716$ & $-955.9$ & $-279.6334$ & $-916.1$ \\
\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 & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\