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

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

Browse Source
This commit is contained in:
Mickaël Véril 2020-11-10 09:34:44 +01:00
commit 0cd37f76be
2 changed files with 9 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
CC_cc-pvdz.txt
View File

@ -26,7 +26,7 @@ CC3 -193.544894006853781 -0.736574222273275
CC4 -193.546686469127337 -0.738366684546823 CC4 -193.546686469127337 -0.738366684546823
CCSD -193.515557363805186 -0.707237579224683 CCSD -193.515557363805186 -0.707237579224683
CCSDT -193.544566492999309 -0.736246708418799 CCSDT -193.544566492999309 -0.736246708418799
CCSDTQ CCSDTQ -193.546522140393336 -0.738202355812839
CCSD(T) -193.5438903 -0.7355705154 CCSD(T) -193.5438903 -0.7355705154
===== =====
@ -114,7 +114,7 @@ CC3 -209.584885457786328 -0.756270764152895
CC4 -209.586191075800997 -0.757576382167585 CC4 -209.586191075800997 -0.757576382167585
CCSD -209.554327546276966 -0.725712852643528 CCSD -209.554327546276966 -0.725712852643528
CCSDT -209.583798415096226 -0.755183721462796 CCSDT -209.583798415096226 -0.755183721462796
CCSDTQ CCSDTQ -209.58597559275506 -0.757360899120397
CCSD(T) -209.5835546 -0.7549399064 CCSD(T) -209.5835546 -0.7549399064
========= =========
@ -205,7 +205,7 @@ CC3 -263.604508857029998 -0.901497912273981
CC4 -263.605647787083853 -0.902636842327822 CC4 -263.605647787083853 -0.902636842327822
CCSD -263.564039462108155 -0.861028517352127 CCSD -263.564039462108155 -0.861028517352127
CCSDT -263.602361678440957 -0.899350733684886 CCSDT -263.602361678440957 -0.899350733684886
CCSDTQ CCSDTQ -263.605341720068964 -0.902330775312939
CCSD(T) -263.6024318 -0.8994208552 CCSD(T) -263.6024318 -0.8994208552
========== ==========
@ -323,7 +323,7 @@ CC3 -295.570596292645462 -0.954853218744419
CC4 -295.571623462749471 -0.955880388848436 CC4 -295.571623462749471 -0.955880388848436
CCSD -295.524844022789694 -0.909100948888639 CCSD -295.524844022789694 -0.909100948888639
CCSDT -295.567328187306430 -0.951585113405389 CCSDT -295.567328187306430 -0.951585113405389
CCSDTQ CCSDTQ -295.571171239813680 -0.955428165912650
CCSD(T) -295.5679913 -0.9522482261 CCSD(T) -295.5679913 -0.9522482261
======== ========

8
Manuscript/Ec.tex
View File

@ -72,7 +72,9 @@ The performance of the ground-state gold standard CCSD(T) is also investigated.
\end{figure*} \end{figure*}
\section{Computational details} \section{Computational details}
The geometries of the twelve systems considered in the present study have been all obtained at the CC3/aug-cc-pVTZ level of geometry and have been extracted from a previous study. \cite{Loos_2020a}
The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations have been performed with Cfour, \cite{cfour} while the CCSD(T) and MP5 calculations have been performed in Gaussian 09. \cite{g09}
For all these calculations, we consider Dunning's correlation-consistent double-$\zeta$ basis (cc-pVDZ) which consists of Hilbert space sizes ranging from $10^{20}$ (for thiophene) to $10^{36}$ (for benzene).
We follow our usual procedure \cite{Scemama_2018,Scemama_2018b,Scemama_2019,Loos_2018a,Loos_2019,Loos_2020a,Loos_2020b,Loos_2020c} by performing a preliminary SCI calculation using Hartree-Fock orbitals in order to generate a SCI wave function with at least $10^7$ determinants. We follow our usual procedure \cite{Scemama_2018,Scemama_2018b,Scemama_2019,Loos_2018a,Loos_2019,Loos_2020a,Loos_2020b,Loos_2020c} by performing a preliminary SCI calculation using Hartree-Fock orbitals in order to generate a SCI wave function with at least $10^7$ determinants.
Natural orbitals are then computed based on this wave function, and a second run is performed with localized orbitals. Natural orbitals are then computed based on this wave function, and a second run is performed with localized orbitals.
This has the advantage to produce a smoother and faster convergence of the SCI energy toward the FCI limit by taking benefit of the local character of electron correlation.\cite{Angeli_2003,Angeli_2009,BenAmor_2011,Suaud_2017,Chien_2018,Eriksen_2020} This has the advantage to produce a smoother and faster convergence of the SCI energy toward the FCI limit by taking benefit of the local character of electron correlation.\cite{Angeli_2003,Angeli_2009,BenAmor_2011,Suaud_2017,Chien_2018,Eriksen_2020}
@ -110,7 +112,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline \hline
CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & $-552.0155$ & $-694.5$ \\ CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & $-552.0155$ & $-694.5$ \\
CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & $-552.0461$ & $-725.1$ \\ CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & $-552.0461$ & $-725.1$ \\
CCSDTQ & & & $-229.4100$ & $-766.7$ & & & & & $-552.0485$ & $-727.5$ \\ CCSDTQ & $-193.5465$ & $-738.2$ & $-229.4100$ & $-766.7$ & & & $-209.5860$ & $-757.4$ & $-552.0485$ & $-727.5$ \\
\hline \hline
CCSD(T) & $-193.5439$ & $-735.6$ & $-229.4073$ & $-764.0$ & $-225.6099$ & $-774.5$ & $-209.5836$ & $-754.9$ & $-552.0458$ & $-724.8$ CCSD(T) & $-193.5439$ & $-735.6$ & $-229.4073$ & $-764.0$ & $-225.6099$ & $-774.5$ & $-209.5836$ & $-754.9$ & $-552.0458$ & $-724.8$
\\ \\
@ -144,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline \hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\ 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 & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ 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 & & & & & & & & & & \\ CCSDTQ & & & $-263.6053$ & $-902.3$ & & & & & & & $-295.5712$ & $-955.4$ & & \\
\hline \hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\ CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline \hline