1977•The Journal of Chemical PhysicsRequires access
Method of the orthonormality-constrained variation: A pair of basis sets and the pair-orthogonality
Tetsuo Morikawa
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Abstract
The orthogonality between sets of basis vectors, referred below to as pair-orthogonality, is examined from a variational point of view. Both how to constitute pair-orthogonal vectors and how to retain the pair-orthogonality conditions in the course of variation are presented. The relation of the vectors to canonically orthonormalized Löwdin vectors is noted.