Fast NDDO method for molecular structure calculations based on strictly localized geminalsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The problem of constructing fast computational schemes has been attacked by using the antisymmetrized product of strictly localized geminals (APSLG) form of the trial wave function instead of the Slater determinant. The procedure is implemented on the semiempirical neglect of diatomic differential overlap (NDDO) level with three well-known parametrizations-modified neglect of diatomic overlap (MNDO), first-Austin method (AM1) and third-parametric method (PM3). Heats of formation and geometry structures calculated are compared for self-consistent field (SCF) and APSLG approaches. Specific APSLG electronic structure parametersbond characteristics and hybridization matrices-obtained on the ground of variational principle are proven to correspond to chemical intuition. The advantages and limitations of the scheme proposed are discussed.