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• W1773943587 abstract "This chapter provides a general description of a new variational approach for ketvectors with the orthonormality constraint named orthonormality-constrained variation, (ONCV), a method of characterization of eigenvalues by use of ONCV, comments on the stability of solutions, and derivation of SCF equations with comparison to the usual Lagrange multipliers method, clarifying significance of some unrevealed aspects of Lowdin's orthonormalization method. Löwdin first explained the cohesive and elastic properties of alkali halide crystals by using the orthogonalized wave functions. The nonorthogonality problem in molecular orbital theory of atoms and molecules was studied by Pauling, Slater and others, who developed the so-called maximum overlapping principle from the consideration that the strength of a chemical bond should be measured by the degree of the overlap between the orbitals involved. Pauling's hybrid orbitals are constructed from an atomic orbital set so as to satisfy, first, the normalization, second, the orthogonality, and third, an implicit condition that hybrid orbitals can be spanned completely by a set of atomic orbitals. In addition, the chapter also describes a relation of the ONCV method to the Edmiston–Ruedenberg localized orbital method and also expands the ONCV method to a pair of ket-vector sets and proposes a method for constraining pairorthogonality- orthogonality between two basis sets-in the course of variation." @default.
• W1773943587 created "2016-06-24" @default.
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• W1773943587 date "1980-01-01" @default.
• W1773943587 modified "2023-09-24" @default.
• W1773943587 title "Variational Approach to Orthogonality and Normality of Basis Ket-Vectors" @default.
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• W1773943587 doi "https://doi.org/10.1016/s0065-3276(08)60313-5" @default.
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