Abstract
Potential energy and non-adiabatic coupling functions for the two lowest 1 Σ + states of LiF were calculated using the recently proposed perturbative approach, based on the multiple partitioning of the full Hamiltonian, and the difference-dedicated CI method. The results are compared with MRDCI and available full CI data for the same AO basis set. A high accuracy was achieved with a semiempirical perturbative scheme combining the direct calculations at second order with an approximate estimation of higher-order local contributions.
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