From a79ae2911ee957fbd29400b67f432fec8ac4aca4 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 3 Nov 2020 12:26:59 +0100 Subject: [PATCH] update denis MP3 MP4 CC2 --- CC_cc-pvdz.txt | 36 ++++++++++++++++++++++++++++++++++++ Manuscript/Ec.tex | 24 ++++++++++++++++++++++++ 2 files changed, 60 insertions(+) diff --git a/CC_cc-pvdz.txt b/CC_cc-pvdz.txt index 0a1a974..ab239ee 100644 --- a/CC_cc-pvdz.txt +++ b/CC_cc-pvdz.txt @@ -19,6 +19,9 @@ cc-pVDZ 100 BF Cfour HF -192.808319784581 MP2 -193.471694583002 -0.663374798421 +MP3 -193.509358554889360 -0.701038770308868 +MP4 -193.542804948922736 -0.734485164342225 +CC2 -193.478187507263 -0.669867722683 CCSD -193.515557363805186 -0.707237579224683 CC3 -193.544894006853781 -0.736574222273275 CCSDT -193.544566492999309 -0.736246708418799 @@ -44,6 +47,9 @@ cc-pVDZ 90 BF Cfour HF -228.643312572484575 MP2 -229.350762946309 -0.707450373824 +MP3 -229.371132765573179 -0.727820193088592 +MP4 -229.409940463261933 -0.766627890777360 +CC2 -229.360495909412 -0.717183336927 CCSD -229.378285257894248 -0.734972685409664 CC3 -229.409042621239877 -0.765730048755297 CCSDT -229.407644692870491 -0.764332120385917 @@ -87,6 +93,9 @@ cc-pVDZ 90 BF Cfour HF -224.835356714467 MP2 -225.555786629729 -0.720429915262 +MP3 -225.573185257380885 -0.737828542914060 +MP4 -225.612580404402507 -0.777223689935675 +CC2 -225.564372509771 -0.729015795304 CCSD -225.579555600773460 -0.744198886306645 CC3 -225.611468227039040 -0.776111512572204 CCSDT -225.609907888416501 -0.774551173949665 @@ -113,6 +122,9 @@ cc-pVDZ 95 BF Cfour HF -208.828614693633 MP2 -209.524336644342 -0.695721950709 +MP3 -209.549217802376802 -0.720603108743368 +MP4 -209.585073727182163 -0.756459033548742 +CC2 -209.531146598564 -0.702531904930 CCSD -209.554327546276966 -0.725712852643528 CC3 -209.584885457786328 -0.756270764152895 CCSDT -209.583798415096226 -0.755183721462796 @@ -138,6 +150,9 @@ cc-pVDZ 94 BF Cfour HF -551.321002444800 MP2 -551.982490121638 -0.661487676839 +MP3 -552.010435926354262 -0.689433481554693 +MP4 -552.047578798893028 -0.726576354093504 +CC2 -551.990538291387 -0.669535846587 CCSD -552.015457778804375 -0.694455334004781 CC3 -552.047270750728444 -0.726268305928940 CCSDT -552.046137469176301 -0.725135024376793 @@ -166,6 +181,9 @@ cc-pVDZ 114 BF Cfour HF -230.722244985640 MP2 -231.504577062867 -0.782332077228 +MP3 -231.538632128269825 -0.816387142630248 +MP4 -231.580784896961347 -0.858539911321773 +CC2 -231.511657283736 -0.789412298096 CCSD -231.544033762253434 -0.821788776613854 CC3 -231.581387684239189 -0.859142698599615 CCSDT -231.580171299040643 -0.857926313401076 @@ -192,6 +210,9 @@ cc-pVDZ 104 BF Cfour HF -262.703010944756 MP2 -263.537628678036 -0.834617733280 +MP3 -263.556666298770153 -0.853655354014131 +MP4 -263.605918033939417 -0.902907089183363 +CC2 -263.547474392626 -0.844463447870 CCSD -263.564039462108155 -0.861028517352127 CC3 -263.604508857029998 -0.901497912273981 CCSDT -263.602361678440957 -0.899350733684886 @@ -218,6 +239,9 @@ cc-pVDZ 104 BF Cfour HF -262.669873445804 MP2 -263.508614029774 -0.838740583969 +MP3 -263.527149327902 -0.857275882097803 +MP4 -263.577799236667 -0.907925790862876 +CC2 -263.518782299415 -0.848908853611 CCSD -263.534747974086542 -0.864874528282081 CC3 -263.576087839704883 -0.906214393900430 CCSDT -263.573862010899859 -0.903988565095408 @@ -245,6 +269,9 @@ cc-pVDZ 109 BF Cfour HF -246.715184707013 MP2 -247.522656534580 -0.807471827567 +MP3 -247.549220047586402 -0.834035340573813 +MP4 -247.595108304867409 -0.879923597854822 +CC2 -247.531513026372 -0.816328319360 CCSD -247.555886089592008 -0.840701382579433 CC3 -247.594784382246985 -0.879599675234389 CCSDT -247.593059610264277 -0.877874903251700 @@ -271,6 +298,9 @@ cc-pVDZ 104 BF Cfour HF -262.713652796899 MP2 -263.543710290177 -0.830057493278 +MP3 -263.563265009893314 -0.849612212994749 +MP4 -263.612919430489910 -0.899266633591386 +CC2 -263.554961634033 -0.841308837134 CCSD -263.571629105471231 -0.857976308572695 CC3 -263.612018090419497 -0.898365293520950 CCSDT -263.609733227090373 -0.896080430191809 @@ -294,6 +324,9 @@ cc-pVDZ 94 BF Cfour HF -294.615743073901 MP2 -295.511666063031 -0.895922989130 +MP3 -295.515200031440543 -0.899456957539510 +MP4 -295.574313404387055 -0.958570330486010 +CC2 -295.524712564571 -0.908969490669 CCSD -295.524844022789694 -0.909100948888639 CC3 -295.570596292645462 -0.954853218744419 CCSDT -295.567328187306430 -0.951585113405389 @@ -319,6 +352,9 @@ cc-pVDZ 99 BF Cfour HF -278.717319389695 MP2 -279.567838672171 -0.850519282476 +MP3 -279.580912529411535 -0.863593139716035 +MP4 -279.634037190758932 -0.916717801063422 +CC2 -279.581725808334 -0.864406418639 CCSD -279.591139307707863 -0.873819918012385 CC3 -279.632903200419094 -0.915583810723581 CCSDT -279.630035882850507 -0.912716493155011 diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index f4f66af..ebad7fe 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -13,6 +13,9 @@ \newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}} \newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}} +\newcommand{\Ec}{E_\text{c}} +\newcommand{\mEh}{$mE_h$} +\newcommand{\Eh}{$E_h$} \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} @@ -58,6 +61,27 @@ \section{Results and discussion} +\begin{table*} + \caption{ + \label{tab:Tab5-VDZ}} + \begin{ruledtabular} + \begin{tabular}{lcccccccccc} + & \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\ + Method & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) \\ + \hline + HF & \\ + MP2 & \\ + CCSD & \\ + CCSDT & \\ + CCSDTQ & \\ + CC2 & \\ + CC3 & \\ + CC4 & \\ + \end{tabular} + \end{ruledtabular} +\end{table*} + + \section{Conclusion} \begin{acknowledgements}