GENERALIZATION OF LAGUERRE ORBITALS TOWARD AN ACCURATE, CONCISE AND PRACTICAL ANALYTIC ATOMIC WAVE FUNCTION

摘要

Simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals are proposed, which, when optimized, provide a concise and clear physical interpretation with near equivalent accuracy to numerical multi-configuration self-consistent field, in atomic multi-configuration calculations. A general Eckart theorem for excited states is analyzed, leading, via a thorough search of these orbitals, to an estimated energy correction, for various excited atomic states prone to vari-ational collapse.