Fixed-node diffusion Monte Carlo study of the structures of m-benzyne

The Journal of Chemical Physics
W A Al-Saidi, C J Umrigar

Abstract

Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multiconfiguration self-consistent field trial wave functions which are constructed from a carefully selected eight-electrons-in-eight-orbitals complete active space [CAS(8,8)], with configuration state function coefficients that are reoptimized in the presence of a Jastrow factor. The DMC calculations show that the monocyclic structure is lower in energy than the bicyclic structure by 1.9(2) kcal/mole, which is in excellent agreement with the best coupled cluster results.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jul 19, 1993·Physical Review Letters·C J Umrigar
May 21, 2005·Physical Review Letters·C J Umrigar, Claudia Filippi
May 25, 2005·The Journal of Chemical Physics·Christopher E SmithDieter Cremer
Mar 9, 2007·The Journal of Chemical Physics·Julien Toulouse, C J Umrigar
May 16, 2007·Physical Review Letters·C J UmrigarR G Hennig
Jun 30, 2007·The Journal of Chemical Physics·M BurkatzkiM Dolg

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Citations

Aug 31, 2013·Chemical Reviews·Peggy E WilliamsHilkka I Kenttämaa
Apr 25, 2009·The Journal of Chemical Physics·Jie MaEnge Wang
Jun 16, 2014·The Journal of Chemical Physics·Lucas Koziol, Miguel M Morales
May 14, 2016·Journal of Chemical Theory and Computation·Katharina Doblhoff-DierLucas K Wagner
May 1, 2017·The Journal of Chemical Physics·Manolo C Per, Deidre M Cleland
Aug 29, 2009·The Journal of Physical Chemistry. a·Haiyan WeiWeston Thatcher Borden
Dec 3, 2010·The Journal of Physical Chemistry. a·Raphael Berner, Arne Lüchow
Mar 21, 2018·The Journal of Physical Chemistry. a·Hui HuCarol A Parish

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Software Mentioned

BLYP
VMC
CHAMP
CCSD
GAMESS
MCSCF
CCSDT
DMC

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