Multi-partitioning QDPT and difference-dedicated CI calculations of non-adiabatic couplings: Application to charge transfer in LiF systemстатья
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Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
Аннотация:Potential energy and non-adiabatic coupling functions for the two lowest (1) Sigma(+) 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.