1974•International Journal of Quantum ChemistryRequires access

Dual‐basis orthonormality‐constrained variation method

Susumu Narita, Yasumasa J. I’Haya

Abstract

Abstract The method of orthonormality‐constrained variation is extended using a dual‐basis set instead of a single orthonormal basis. The complete and the partial variation methods are discussed and applied to electronic systems. It is found that the present formulation leads to the most general equation in the coupling operator method.

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Available abstract

Key concepts: Orthonormality, Orthonormal basis, Basis (linear algebra), Variation (astronomy), Dual (grammatical number), Operator (biology), Set (abstract data type), Coupling (piping)