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J Chem Phys. 2004 Feb 1;120(5):2149-59.

Vibrational coupled cluster theory.

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1
Department of Chemistry, University of Arhus, DK-8000 Arhus C, Denmark.

Abstract

The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on calculation of anharmonic frequencies for a three-mode model system and a formaldehyde quartic force field. The VCC method is compared to vibrational self-consistent-field, vibrational Møller-Plesset perturbation theory, and vibrational configuration interaction (VCI). A VCC calculation typically gives higher accuracy than a corresponding VCI calculation with the same number of parameters and the same formal operation count.

PMID:
15268353
DOI:
10.1063/1.1637579
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