Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples

The Journal of Chemical Physics
Ondrej Demel, Jirí Pittner

Abstract

We developed and implemented the state-specific Brillouin-Wigner coupled cluster method with singles, doubles, and noniterative perturbative triples, called MR BWCCSD(T), for a general number of closed- and open-shell reference configurations. To assess the accuracy of the method, we performed calculations of the three lowest electronic states of the oxygen molecule and of the automerization barrier of cyclobutadiene. For the oxygen molecule, the results were in a good agreement in comparison with those of the iterative MR BWCCSDTalpha method. For cyclobutadiene, the effect of connected triples was found to be minor, which is in agreement with the previous study by and Balková and Bartlett [J. Chem. Phys. 101, 8972 (1994)].

References

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Citations

Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Jul 9, 2011·The Journal of Physical Chemistry. a·Wenli ZouDieter Cremer
Mar 2, 2012·Physical Chemistry Chemical Physics : PCCP·Ondřej DemelJozef Noga
Aug 3, 2013·Physical Chemistry Chemical Physics : PCCP·J C Sancho-García, C Adamo
Dec 13, 2012·The Journal of Chemical Physics·Kiran Bhaskaran-Nair, Karol Kowalski
Oct 15, 2010·The Journal of Chemical Physics·Ondřej DemelJiří Pittner
Jul 21, 2007·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Jun 17, 2008·The Journal of Chemical Physics·Tsz S ChweeEmily A Carter
Oct 25, 2006·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Feb 23, 2010·The Journal of Chemical Physics·Tsz S Chwee, Emily A Carter
Mar 25, 2011·The Journal of Chemical Physics·Monika MusiałRodney J Bartlett
Aug 21, 2009·The Journal of Chemical Physics·Eric ProchnowJürgen Gauss
Jun 8, 2013·The Journal of Chemical Physics·Kiran Bhaskaran-Nair, Karol Kowalski
Dec 3, 2008·The Journal of Chemical Physics·Kiran Bhaskaran-NairJirí Pittner
Jun 28, 2011·The Journal of Chemical Physics·J C Sancho-García
Jan 26, 2016·Journal of Chemical Theory and Computation·Edoardo Aprà, Karol Kowalski
Mar 23, 2015·The Journal of Chemical Physics·Subrata BanikJiří Pittner
Sep 17, 2016·The Journal of Organic Chemistry·Dani SetiawanDieter Cremer
Oct 18, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip ChattopadhyayUttam Sinha Mahapatra
Mar 16, 2012·Journal of Computational Chemistry·Uttam Sinha Mahapatra, Sudip Chattopadhyay
Jul 25, 2018·The Journal of Chemical Physics·Francesco A Evangelista
Jan 9, 2021·The Journal of Chemical Physics·Duy-Khoi Dang, Paul M Zimmerman
Feb 16, 2010·The Journal of Physical Chemistry. a·Uttam Sinha MahapatraRajat K Chaudhuri
Mar 18, 2009·The Journal of Physical Chemistry. a·Wanyi JiangMark R Hoffmann
Oct 30, 2008·The Journal of Physical Chemistry. a·Ondrej DemelMarcel Nooijen
Jul 3, 2009·The Journal of Physical Chemistry. a·Mirjana Eckert-MaksićMario Vazdar
Sep 10, 2009·The Journal of Physical Chemistry. a·Barry K CarpenterLibor Veis
Nov 18, 2015·Journal of Chemical Theory and Computation·Ondřej DemelFrank Neese
Apr 9, 2013·Journal of Chemical Theory and Computation·Kiran Bhaskaran-NairKarol Kowalski
Dec 30, 2021·Journal of Chemical Theory and Computation·Aleksandra LeszczykKatharina Boguslawski

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