Evaluation of incremental correlation energies for open-shell systems: application to the intermediates of the 4-exo cyclization, arduengo carbenes and an anionic water cluster

The Journal of Physical Chemistry. a
Joachim FriedrichMichael Dolg

Abstract

A fully automated procedure for incremental closed-shell CCSD calculations has been extended to open-shell cases tractable with the restricted open-shell CCSD method. It is demonstrated that for monoradical intermediates of the 4-exo cyclization, the triplet state of Arduengo carbenes as well as for water cluster anions chemical accuracy can be reached with respect to the error introduced by the local correlation treatment. Finally, it is shown that the computationally less demanding evaluation of higher-order increments in a smaller basis set does not lead to significant errors.

References

Sep 15, 1992·Physical Review. B, Condensed Matter·H Stoll
Dec 26, 2001·Chemical Reviews·Didier BourissouGuy Bertrand
Sep 5, 2002·Journal of the American Chemical Society·Chryssostomos ChatgilialogluThanasis Gimisis
Jul 21, 2004·The Journal of Chemical Physics·Arshad Khan
Jul 23, 2004·The Journal of Chemical Physics·Arun VenkatnathanEmily A Carter
Jan 7, 2005·The Journal of Chemical Physics·N Flocke, Rodney J Bartlett
May 12, 2005·Journal of the American Chemical Society·Joachim FriedrichThorsten Lauterbach
Aug 27, 2005·The Journal of Chemical Physics·Joseph E Subotnik, Martin Head-Gordon
Jul 20, 2006·The Journal of Chemical Physics·Alexander A Auer, Marcel Nooijen
Sep 1, 2006·The Journal of Chemical Physics·Joseph E SubotnikMartin Head-Gordon
Aug 28, 2007·The Journal of Chemical Physics·Ville WeijoJeppe Olsen
Sep 14, 2007·The Journal of Physical Chemistry. a·Joachim FriedrichMichael Dolg
Jan 15, 2008·Journal of the American Chemical Society·Joachim FriedrichAndreas Gansäuer

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Citations

Jun 24, 2010·The Journal of Chemical Physics·Joachim FriedrichMichael Dolg
May 6, 2010·The Journal of Chemical Physics·Joachim FriedrichMichael Dolg
Nov 26, 2015·Journal of Chemical Theory and Computation·Tony AnackerJoachim Friedrich
Mar 24, 2016·The Journal of Physical Chemistry. a·Tony AnackerJoachim Friedrich
Jun 15, 2016·Journal of Chemical Theory and Computation·Benjamin FiedlerJoachim Friedrich
Dec 23, 2014·Physical Chemistry Chemical Physics : PCCP·Joachim FriedrichT Daniel Crawford
Mar 1, 2012·Physical Chemistry Chemical Physics : PCCP·Carsten Müller, Beate Paulus
Apr 4, 2021·The Journal of Chemical Physics·Benjamin Schröder, Guntram Rauhut
Feb 10, 2009·Journal of Chemical Theory and Computation·Joachim Friedrich, Michael Dolg
Jan 8, 2013·Journal of Chemical Theory and Computation·Joachim Friedrich, Katarzyna Walczak
Dec 10, 2013·Journal of Chemical Theory and Computation·Joachim Friedrich, Julia Hänchen
Nov 19, 2015·Journal of Chemical Theory and Computation·Jun Zhang, Michael Dolg
May 8, 2012·Journal of Chemical Theory and Computation·Joachim Friedrich
Oct 19, 2017·Journal of Chemical Theory and Computation·Benjamin FiedlerJoachim Friedrich

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