A generalized multistructural wave function
Published in The Journal of Chemical Physics • Jul 15, 1993
NobleIDNI7P66W63R76S17
Authors:,
Eduardo Hollauer
Marco Antônio Chaer Nascimento
Abstract
A generalized multistructural (GMS) wave function is presented which combines the advantages of the self-consistent-field molecular orbital (SCF-MO) and valence bond (VB) models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. This wave function is ...
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