From a1060492014ff45d9b27fe6c6dd53757861fe257 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 26 Jul 2021 15:14:15 +0200 Subject: [PATCH] Added refs for Gamess --- Manuscript/Ec.bib | 44 ++++++++++++++++++++++++++++++++++++++++++++ Manuscript/Ec.tex | 2 +- 2 files changed, 45 insertions(+), 1 deletion(-) diff --git a/Manuscript/Ec.bib b/Manuscript/Ec.bib index e5d528e..7e4811e 100644 --- a/Manuscript/Ec.bib +++ b/Manuscript/Ec.bib @@ -2444,3 +2444,47 @@ title = {{QMC using very large configuration interaction-type expansions}}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.13140/RG.2.1.3187.9766}} + +@article{gamess, +title = {Recent developments in the general atomic and molecular electronic structure system}, +volume = {152}, +issn = {0021-9606, 1089-7690}, +url = {http://aip.scitation.org/doi/10.1063/5.0005188}, +doi = {10.1063/5.0005188}, +language = {en}, +number = {15}, +urldate = {2020-06-18}, +journal = {The Journal of Chemical Physics}, +author = {Barca, Giuseppe M. J. and Bertoni, Colleen and Carrington, Laura and Datta, Dipayan and De Silva, Nuwan and Deustua, J. Emiliano and Fedorov, Dmitri G. and Gour, Jeffrey R. and Gunina, Anastasia O. and Guidez, Emilie and Harville, Taylor and Irle, Stephan and Ivanic, Joe and Kowalski, Karol and Leang, Sarom S. and Li, Hui and Li, Wei and Lutz, Jesse J. and Magoulas, Ilias and Mato, Joani and Mironov, Vladimir and Nakata, Hiroya and Pham, Buu Q. and Piecuch, Piotr and Poole, David and Pruitt, Spencer R. and Rendell, Alistair P. and Roskop, Luke B. and Ruedenberg, Klaus and Sattasathuchana, Tosaporn and Schmidt, Michael W. and Shen, Jun and Slipchenko, Lyudmila and Sosonkina, Masha and Sundriyal, Vaibhav and Tiwari, Ananta and Galvez Vallejo, Jorge L. and Westheimer, Bryce and Wloch, Marta and Xu, Peng and Zahariev, Federico and Gordon, Mark S.}, +month = apr, +year = {2020}, +pages = {154102} +} + +@article{kowalski_2000a, + author = {Kowalski, Karol and Piecuch, Piotr}, + title = {{The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches}}, + journal = {J. Chem. Phys.}, + volume = {113}, + number = {1}, + pages = {18--35}, + year = {2000}, + month = {Jul}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.481769} +} + +@article{kowalski_2000b, + author = {Kowalski, Karol and Piecuch, Piotr}, + title = {{Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond}}, + journal = {J. Chem. Phys.}, + volume = {113}, + number = {14}, + pages = {5644--5652}, + year = {2000}, + month = {Oct}, + issn = {0021-9606}, + publisher = {American Institute of Physics}, + doi = {10.1063/1.1290609} +} diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index 00b3fdf..a2b5c09 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -317,7 +317,7 @@ More detail can be found in Ref.~\onlinecite{Nocedal_1999}. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The geometries of the twelve systems considered in the present study were all obtained at the \toto{frozen-core?} CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020a} Note that, for the sake of consistency, the geometry of benzene considered here is different from one of Ref.~\onlinecite{Loos_2020e} which was obtained at a lower level of theory [MP2/6-31G(d)]. \cite{Schreiber_2008} -The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} while the CCSD(T) and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} +The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T), CCSD(TQ), CCSD[T], R-CCSD[T] and R-CCSD(T) calculations were made with GAMESS 2014R1, \cite{gamess,kowalski_2000a,kowalski_2000b} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} The CIPSI calculations were performed with QUANTUM PACKAGE. \cite{Garniron_2019} In the current implementation, the selection step and the PT2 correction are computed simultaneously via a hybrid semistochastic algorithm.\cite{Garniron_2017,Garniron_2019} %(which explains the statistical error associated with the PT2 correction in the following). Here, we employ the renormalized version of the PT2 correction which was recently implemented and tested for a more efficient extrapolation to the FCI limit thanks to a partial resummation of the higher orders of perturbation. \cite{Garniron_2019}