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A Companion Perturbation Theory for State-Specific Multireference Coupled Cluster Methods

Evangelista, F. A.; Simmonett, A. C.; Schaefer III, H. F.; Mukherjee, D.; Allen, W. D. A Companion Perturbation Theory for State-Specific Multireference Coupled Cluster Methods. Physical Chemistry Chemical Physics 2009, 11, 4728-4741.

Abstract

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 F-2 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.