loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

update denis MP3 MP4 CC2

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-11-03 12:26:59 +01:00
parent 90e6cb05bb
commit a79ae2911e
2 changed files with 60 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

36
CC_cc-pvdz.txt
View File

@ -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

24
Manuscript/Ec.tex
View File

@ -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}