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.
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