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Issue 23, 2009
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A companion perturbation theory for state-specific multireference coupled cluster methods

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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 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.

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

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Publication details

The article was received on 19 Dec 2008, accepted on 20 Feb 2009 and first published on 07 Apr 2009


Article type: Paper
DOI: 10.1039/B822910D
Citation: Phys. Chem. Chem. Phys., 2009,11, 4728-4741
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    A companion perturbation theory for state-specific multireference coupled cluster methods

    F. A. Evangelista, A. C. Simmonett, H. F. Schaefer III, D. Mukherjee and W. D. Allen, Phys. Chem. Chem. Phys., 2009, 11, 4728
    DOI: 10.1039/B822910D

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