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

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

2008-03-06

arxiv.org/abs/0803.0946v1

Physics

Chemical Physics

5 pages, 2 figures. to be published in JCP

Scientific paper

10.1063/1.2902979

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 multi-configuration self-consistent field trial wave functions which are constructed from a carefully selected 8-electrons-in-8-orbitals complete active space [CAS(8,8)], with CSF 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, in excellent agreement with the best coupled cluster results.

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