Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF

Michael Hanrath (1)

1 Inst. f. Theoretical Chemistry

The recently developed exponential multi-reference wavefunction ansatz [J. Chem. Phys. {\bf 123} (2005) 84102] and the single-reference formalism multi-reference coupled cluster ansatz [J. Chem. Phys. {\bf 94} (1991) 1229] are applied to calculate the potential energy surface of LiF. The avoided crossing region for the ionic and the covalent $^1\Sigma^+$ states are analyzed 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.

Mots clés: Physical Sciences

Michael Hanrath. Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF. Molecular Physics, 2008, 106 (15), pp.1949-1957. ⟨10.1080/00268970802395120⟩. ⟨hal-00513227⟩