Author: Hanrath, Michael

Source: Molecular Physics, Volume 106, Number 15, August 2008 , pp. 1949-1957(9)

Publisher: Taylor and Francis Ltd

Abstract:

The recently developed exponential multi-reference wavefunction ansatz [J. Chem. Phys. 123 (2005) 84102] and the single-reference formalism multi-reference coupled cluster ansatz [J. Chem. Phys. 94 (1991) 1229] are applied to calculate the potential energy surface of LiF. The avoided crossing region for the ionic and the covalent 1Σ+ states are analysed using plain self-consistent field and state averaged complete active space orbitals. Additionally, dipole moments are reported. All results are discussed and compared with full and multi-reference configuration interaction calculations.

Keywords: coupled-cluster; multi-reference; state selective; electronic structure; MRCC; LiF

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970802395120

Affiliations: 1: Institute for Theoretical Chemistry, University of Cologne, Cologne, Germany

Publication date: 2008-08-01

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