A companion perturbation theory for state-specific multireference coupled cluster methods

Francesco A. Evangelista; Andrew C. Simmonett; Henry F. Schaefer III; Debashis Mukherjee; Wesley D. Allen

doi:10.1039/B822910D

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Physical Chemistry Chemical Physics

Issue 23, 2009

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A companion perturbation theory for state-specific multireference coupled cluster methods

Francesco A. Evangelista , Andrew C. Simmonett , Henry F. Schaefer III , Debashis Mukherjee and Wesley D. Allen

Phys. Chem. Chem. Phys., 2009, 11, 4728-4741

DOI: 10.1039/B822910D
Received 19 Dec 2008, Accepted 20 Feb 2009
First published on the web 07 Apr 2009
This article is part of the collection: Electronic structures and reaction dynamics of open-shell species

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A partitioning scheme is applied to the state-specific Mukherjee multireference coupled cluster method to derive a companion perturbation theory (Mk-MRPT2). A production-level implementation of Mk-MRPT2 is reported. The effectiveness of the Mk-MRPT2 method is demonstrated by application to the classic F₂ dissociation problem and the lowest-lying electronic states of meta-benzyne, including computations with up to 766 atomic orbitals. We show that Mk-MRPT2 theory is particularly useful in multireference focal point extrapolations to determine ab initio limits.

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Cartesian coordinates of m-benzyne
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Francesco A. Evangelista
Andrew C. Simmonett
Henry F. Schaefer III
Debashis Mukherjee
Wesley D. Allen

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Physical Chemistry Chemical Physics

A companion perturbation theory for state-specific multireference coupled cluster methods

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