Breaking bonds with the state-selective multireference coupled-cluster method employing the single-reference formalism

Piotr Piecuch, Ludwik Adamowicz

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Abstract

The state-selective (SS) multireference coupled-cluster (CC) method exploiting the single-reference (SR) formalism [P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993)] is applied to BH and H2O at equilibrium and displaced geometries. Different selections of active spaces are considered. Comparison with the SR CC approaches involving single and double (CCSD), single, double, and triple (CCSDT) and single, double, triple, and quadruple (CCSDTQ) excitations, and with the full configuration interaction method, indicates remarkable stability and accuracy of the SS CC results for difficult bond breaking cases. For the first time, the ab initio SS CC calculations include the most complete SS CCSD(TQ) approximation, which emerges through selection of the most essential clusters appearing in the full SR CCSDTQ theory.

Original languageEnglish (US)
Pages (from-to)898-904
Number of pages7
JournalThe Journal of Chemical Physics
Volume102
Issue number2
StatePublished - 1995

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formalism
Geometry
configuration interaction
geometry
approximation
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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