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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec

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Mickaël Véril 2020-11-03 17:00:10 +01:00
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29
CC_cc-pvdz.txt
View File

@ -49,6 +49,7 @@ HF -228.643312572484575
MP2 -229.350762946309 -0.707450373824 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
MP5 -229.4032058 -0.7598932275
CC2 -229.360495909412 -0.717183336927 CC2 -229.360495909412 -0.717183336927
CC3 -229.409042621239877 -0.765730048755297 CC3 -229.409042621239877 -0.765730048755297
CC4 -229.410178829371802 -0.766866256888079 CC4 -229.410178829371802 -0.766866256888079
@ -184,10 +185,10 @@ MP2 -231.504577062867 -0.782332077228
MP3 -231.538632128269825 -0.816387142630248 MP3 -231.538632128269825 -0.816387142630248
MP4 -231.580784896961347 -0.858539911321773 MP4 -231.580784896961347 -0.858539911321773
CC2 -231.511657283736 -0.789412298096 CC2 -231.511657283736 -0.789412298096
CCSD -231.544033762253434 -0.821788776613854
CC3 -231.581387684239189 -0.859142698599615 CC3 -231.581387684239189 -0.859142698599615
CCSDT -231.580171299040643 -0.857926313401076
CC4 -231.582831060510870 -0.860586074871286 CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ CCSDTQ
======== ========
@ -213,10 +214,10 @@ MP2 -263.537628678036 -0.834617733280
MP3 -263.556666298770153 -0.853655354014131 MP3 -263.556666298770153 -0.853655354014131
MP4 -263.605918033939417 -0.902907089183363 MP4 -263.605918033939417 -0.902907089183363
CC2 -263.547474392626 -0.844463447870 CC2 -263.547474392626 -0.844463447870
CCSD -263.564039462108155 -0.861028517352127
CC3 -263.604508857029998 -0.901497912273981 CC3 -263.604508857029998 -0.901497912273981
CCSDT -263.602361678440957 -0.899350733684886
CC4 -263.605647787083853 -0.902636842327822 CC4 -263.605647787083853 -0.902636842327822
CCSD -263.564039462108155 -0.861028517352127
CCSDT -263.602361678440957 -0.899350733684886
CCSDTQ CCSDTQ
========== ==========
@ -242,10 +243,10 @@ MP2 -263.508614029774 -0.838740583969
MP3 -263.527149327902 -0.857275882097803 MP3 -263.527149327902 -0.857275882097803
MP4 -263.577799236667 -0.907925790862876 MP4 -263.577799236667 -0.907925790862876
CC2 -263.518782299415 -0.848908853611 CC2 -263.518782299415 -0.848908853611
CCSD -263.534747974086542 -0.864874528282081
CC3 -263.576087839704883 -0.906214393900430 CC3 -263.576087839704883 -0.906214393900430
CCSDT -263.573862010899859 -0.903988565095408
CC4 -263.577327205407130 -0.907453759605642 CC4 -263.577327205407130 -0.907453759605642
CCSD -263.534747974086542 -0.864874528282081
CCSDT -263.573862010899859 -0.903988565095408
CCSDTQ CCSDTQ
======== ========
@ -272,10 +273,10 @@ MP2 -247.522656534580 -0.807471827567
MP3 -247.549220047586402 -0.834035340573813 MP3 -247.549220047586402 -0.834035340573813
MP4 -247.595108304867409 -0.879923597854822 MP4 -247.595108304867409 -0.879923597854822
CC2 -247.531513026372 -0.816328319360 CC2 -247.531513026372 -0.816328319360
CCSD -247.555886089592008 -0.840701382579433
CC3 -247.594784382246985 -0.879599675234389 CC3 -247.594784382246985 -0.879599675234389
CCSDT -247.593059610264277 -0.877874903251700
CC4 CC4
CCSD -247.555886089592008 -0.840701382579433
CCSDT -247.593059610264277 -0.877874903251700
CCSDTQ CCSDTQ
========== ==========
@ -301,10 +302,10 @@ MP2 -263.543710290177 -0.830057493278
MP3 -263.563265009893314 -0.849612212994749 MP3 -263.563265009893314 -0.849612212994749
MP4 -263.612919430489910 -0.899266633591386 MP4 -263.612919430489910 -0.899266633591386
CC2 -263.554961634033 -0.841308837134 CC2 -263.554961634033 -0.841308837134
CCSD -263.571629105471231 -0.857976308572695
CC3 -263.612018090419497 -0.898365293520950 CC3 -263.612018090419497 -0.898365293520950
CCSDT -263.609733227090373 -0.896080430191809
CC4 -263.612916665641080 -0.899263868742531 CC4 -263.612916665641080 -0.899263868742531
CCSD -263.571629105471231 -0.857976308572695
CCSDT -263.609733227090373 -0.896080430191809
CCSDTQ CCSDTQ
========= =========
@ -327,10 +328,10 @@ MP2 -295.511666063031 -0.895922989130
MP3 -295.515200031440543 -0.899456957539510 MP3 -295.515200031440543 -0.899456957539510
MP4 -295.574313404387055 -0.958570330486010 MP4 -295.574313404387055 -0.958570330486010
CC2 -295.524712564571 -0.908969490669 CC2 -295.524712564571 -0.908969490669
CCSD -295.524844022789694 -0.909100948888639
CC3 -295.570596292645462 -0.954853218744419 CC3 -295.570596292645462 -0.954853218744419
CCSDT -295.567328187306430 -0.951585113405389
CC4 CC4
CCSD -295.524844022789694 -0.909100948888639
CCSDT -295.567328187306430 -0.951585113405389
CCSDTQ CCSDTQ
======== ========
@ -355,9 +356,9 @@ MP2 -279.567838672171 -0.850519282476
MP3 -279.580912529411535 -0.863593139716035 MP3 -279.580912529411535 -0.863593139716035
MP4 -279.634037190758932 -0.916717801063422 MP4 -279.634037190758932 -0.916717801063422
CC2 -279.581725808334 -0.864406418639 CC2 -279.581725808334 -0.864406418639
CCSD -279.591139307707863 -0.873819918012385
CC3 -279.632903200419094 -0.915583810723581 CC3 -279.632903200419094 -0.915583810723581
CCSDT -279.630035882850507 -0.912716493155011
CC4 CC4
CCSD -279.591139307707863 -0.873819918012385
CCSDT -279.630035882850507 -0.912716493155011
CCSDTQ CCSDTQ

66
Manuscript/Ec.tex
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@ -61,30 +61,66 @@
\section{Results and discussion} \section{Results and discussion}
\begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{Total energy $E$ (in \Eh) and correlation energy $\Ec$ (in \mEh) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
\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} \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 & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\
\hline \hline
HF & $-192.808\,320$ & & $-228.643\,313$ & & $-224.835\,357$ & & $-208.828\,615$ & & -551.321\,002 \\ HF & $-192.8083$ & & $-228.6433$ & & $-224.8354$ & & $-208.8286$ & & -551.3210 & \\
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 \\ \hline
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 \\ MP2 & $-193.4717$ & $-663.4$ & $-229.3508$ & $-707.5$ & $-225.5558$ & $-720.4$ & $-209.5243$ & $-695.7$ & -551.9825 & -661.5 \\
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 \\ MP3 & $-193.5094$ & $-701.0$ & $-229.3711$ & $-727.8$ & $-225.5732$ & $-737.8$ & $-209.5492$ & $-720.6$ & -552.0104 & -689.4 \\
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 \\ MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & -552.0476 & -726.6 \\
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 \\ MP5 & & & $-229.4032$ & $-759.9$ & & & & & & \\
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 \\ \hline
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 \\ CC2 & $-193.4782$ & $-669.9$ & $-229.3605$ & $-717.2$ & $-225.5644$ & $-729.0$ & $-209.5311$ & $-702.5$ & -551.9905 & -669.5 \\
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 \\ CC3 & $-193.5449$ & $-736.6$ & $-229.4090$ & $-765.7$ & $-225.6115$ & $-776.1$ & $-209.5849$ & $-756.3$ & -552.0473 & -726.3 \\
CCSDTQ & & & $-229.409\,967$ & $-766.654$ & & & & & & \\ CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & -552.0487 & -727.7 \\
\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 & & & $-229.4100$ & $-766.7$ & & & & & & \\
\hline
CIPSI & & & & & & & & & & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}
\end{squeezetable}
\begin{squeezetable}
\begin{table*}
\caption{Total energy $E$ (in \Eh) and correlation energy $\Ec$ (in \mEh) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
\label{tab:Tab6-VDZ}}
\begin{ruledtabular}
\begin{tabular}{lcccccccccccccc}
& \mc{2}{c}{Benzene} & \mc{2}{c}{Pyrazine} & \mc{2}{c}{Pyridazine} & \mc{2}{c}{Pyridine} & \mc{2}{c}{Pyrimidine} & \mc{2}{c}{Tetrazine} & \mc{2}{c}{Triazine} \\
\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11} \cline{12-13} \cline{14-15}
Method & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$
& $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\
\hline
HF & $-230.7222$ & & $-262.7030$ & & $-262.6699$ & & $-246.7152$ & & $-262.7137$ & & $-294.6157$ & & $-278.7173$ \\
\hline
MP2 & $-231.5046$ & $-782.3$ & $-263.5376$ & $-834.6$ & $-263.5086$ & $-838.7$ & $-247.5227$ & $-807.5$ & $-263.5437$ & $-830.1$ & $-295.5117$ & $-895.9$ & $-279.5678$ & $-850.5$\\
MP3 & $-231.5386$ & $-816.4$ & $-263.5567$ & $-853.7$ & $-263.5271$ & $-857.3$ & $-247.5492$ & $-834.0$ & $-263.5633$ & $-849.6$ & $-295.5152$ & $-899.5$ & $-279.5809$ & $-863.6$ \\
MP4 & $-231.5808$ & $-858.5$ & $-263.6059$ & $-902.9$ & $-263.5778$ & $-907.9$ & $-247.5951$ & $-879.9$ & $-263.6129$ & $-899.3$ & $-295.5743$ & $-958.6$ & $-279.6340$ & $-916.7$ \\
\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 & $-231.5828$ & $-860.6$ & $-263.6056$ & $-902.6$ & $-263.5773$ & $-907.5$ & & & $-263.6129$ & $-899.3$ \\
\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 & & & & & & & & & & \\
\hline
CIPSI & & & & & & & & & & \\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
\section{Conclusion} \section{Conclusion}