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Pierre-Francois Loos 2020-11-03 13:30:39 +01:00
parent b5d7f9e0db
commit dd2bdc587d
2 changed files with 23 additions and 19 deletions
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20
CC_cc-pvdz.txt
View File

@ -22,10 +22,10 @@ MP2 -193.471694583002 -0.663374798421
MP3 -193.509358554889360 -0.701038770308868 MP3 -193.509358554889360 -0.701038770308868
MP4 -193.542804948922736 -0.734485164342225 MP4 -193.542804948922736 -0.734485164342225
CC2 -193.478187507263 -0.669867722683 CC2 -193.478187507263 -0.669867722683
CCSD -193.515557363805186 -0.707237579224683
CC3 -193.544894006853781 -0.736574222273275 CC3 -193.544894006853781 -0.736574222273275
CCSDT -193.544566492999309 -0.736246708418799
CC4 -193.546686469127337 -0.738366684546823 CC4 -193.546686469127337 -0.738366684546823
CCSD -193.515557363805186 -0.707237579224683
CCSDT -193.544566492999309 -0.736246708418799
CCSDTQ CCSDTQ
===== =====
@ -50,10 +50,10 @@ MP2 -229.350762946309 -0.707450373824
MP3 -229.371132765573179 -0.727820193088592 MP3 -229.371132765573179 -0.727820193088592
MP4 -229.409940463261933 -0.766627890777360 MP4 -229.409940463261933 -0.766627890777360
CC2 -229.360495909412 -0.717183336927 CC2 -229.360495909412 -0.717183336927
CCSD -229.378285257894248 -0.734972685409664
CC3 -229.409042621239877 -0.765730048755297 CC3 -229.409042621239877 -0.765730048755297
CCSDT -229.407644692870491 -0.764332120385917
CC4 -229.410178829371802 -0.766866256888079 CC4 -229.410178829371802 -0.766866256888079
CCSD -229.378285257894248 -0.734972685409664
CCSDT -229.407644692870491 -0.764332120385917
CCSDTQ -229.409966781261375 -0.76665420877679 CCSDTQ -229.409966781261375 -0.76665420877679
Dalton Dalton
@ -96,10 +96,10 @@ MP2 -225.555786629729 -0.720429915262
MP3 -225.573185257380885 -0.737828542914060 MP3 -225.573185257380885 -0.737828542914060
MP4 -225.612580404402507 -0.777223689935675 MP4 -225.612580404402507 -0.777223689935675
CC2 -225.564372509771 -0.729015795304 CC2 -225.564372509771 -0.729015795304
CCSD -225.579555600773460 -0.744198886306645
CC3 -225.611468227039040 -0.776111512572204 CC3 -225.611468227039040 -0.776111512572204
CCSDT -225.609907888416501 -0.774551173949665
CC4 -225.612560996345906 -0.777204281879068 CC4 -225.612560996345906 -0.777204281879068
CCSD -225.579555600773460 -0.744198886306645
CCSDT -225.609907888416501 -0.774551173949665
CCSDTQ CCSDTQ
======= =======
@ -125,10 +125,10 @@ MP2 -209.524336644342 -0.695721950709
MP3 -209.549217802376802 -0.720603108743368 MP3 -209.549217802376802 -0.720603108743368
MP4 -209.585073727182163 -0.756459033548742 MP4 -209.585073727182163 -0.756459033548742
CC2 -209.531146598564 -0.702531904930 CC2 -209.531146598564 -0.702531904930
CCSD -209.554327546276966 -0.725712852643528
CC3 -209.584885457786328 -0.756270764152895 CC3 -209.584885457786328 -0.756270764152895
CCSDT -209.583798415096226 -0.755183721462796
CC4 -209.586191075800997 -0.757576382167585 CC4 -209.586191075800997 -0.757576382167585
CCSD -209.554327546276966 -0.725712852643528
CCSDT -209.583798415096226 -0.755183721462796
CCSDTQ CCSDTQ
========= =========
@ -153,10 +153,10 @@ MP2 -551.982490121638 -0.661487676839
MP3 -552.010435926354262 -0.689433481554693 MP3 -552.010435926354262 -0.689433481554693
MP4 -552.047578798893028 -0.726576354093504 MP4 -552.047578798893028 -0.726576354093504
CC2 -551.990538291387 -0.669535846587 CC2 -551.990538291387 -0.669535846587
CCSD -552.015457778804375 -0.694455334004781
CC3 -552.047270750728444 -0.726268305928940 CC3 -552.047270750728444 -0.726268305928940
CCSDT -552.046137469176301 -0.725135024376793
CC4 -552.048664989321765 -0.727662544525096 CC4 -552.048664989321765 -0.727662544525096
CCSD -552.015457778804375 -0.694455334004781
CCSDT -552.046137469176301 -0.725135024376793
CCSDTQ CCSDTQ
======= =======

22
Manuscript/Ec.tex
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@ -61,26 +61,30 @@
\section{Results and discussion} \section{Results and discussion}
\begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{
\label{tab:Tab5-VDZ}} \label{tab:Tab5-VDZ}}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lcccccccccc} \begin{tabular}{lcccccccccc}
& \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\ & \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\
\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11}
Method & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) \\ Method & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) & $E$ (\Eh) & $\Ec$ (\mEh) \\
\hline \hline
HF & \\ HF & $-192.808\,320$ & & $-228.643\,313$ & & $-224.835\,357$ & & $-208.828\,615$ & & -551.321\,002 \\
MP2 & \\ MP2 & $-193.471\,695$ & $-663.375$ & $-229.350\,763$ & $-707.450$ & $-225.555\,787$ & $-720.430$ & $-209.524\,337$ & $-695.722$ & -551.982\,490 & -661.488 \\
CCSD & \\ MP3 & $-193.509\,359$ & $-701.039$ & $-229.371\,133$ & $-727.820$ & $-225.573\,185$ & $-737.829$ & $-209.549\,218$ & $-720.603$ & -552.010\,436 & -689.433 \\
CCSDT & \\ MP4 & $-193.542\,805$ & $-734.485$ & $-229.409\,940$ & $-766.628$ & $-225.612\,580$ & $-777.224$ & $-209.585\,074$ & $-756.459$ & -552.047\,579 & -726.576 \\
CCSDTQ & \\ CC2 & $-193.478\,188$ & $-669.868$ & $-229.360\,496$ & $-717.183$ & $-225.564\,373$ & $-729.016$ & $-209.531\,147$ & $-702.532$ & -551.990\,538 & -669.536 \\
CC2 & \\ CC3 & $-193.544\,894$ & $-736.574$ & $-229.409\,043$ & $-765.730$ & $-225.611\,468$ & $-776.112$ & $-209.584\,885$ & $-756.271$ & -552.047\,271 & -726.268 \\
CC3 & \\ CC4 & $-193.546\,686$ & $-738.367$ & $-229.410\,179$ & $-766.866$ & $-225.612\,561$ & $-777.204$ & $-209.586\,191$ & $-757.576$ & -552.048\,665 & -727.663 \\
CC4 & \\ CCSD & $-193.515\,557$ & $-707.238$ & $-229.378\,285$ & $-734.973$ & $-225.579\,556$ & $-744.199$ & $-209.554\,328$ & $-725.713$ & -552.015\,458 & -694.455 \\
CCSDT & $-193.544\,566$ & $-736.247$ & $-229.407\,645$ & $-764.332$ & $-225.609\,908$ & $-774.551$ & $-209.583\,798$ & $-755.184$ & -552.046\,137 & -725.135 \\
CCSDTQ & & & $-229.409\,967$ & $-766.654$ & & & & & & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}
\end{squeezetable}
\section{Conclusion} \section{Conclusion}