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Metric-constrained variation method for atoms and molecules

✍ Scribed by Tetsuo Morikawa

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
318 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry gives rise to new variational equations, for which the solution yields the Löwdin symmetric orthonormalization, the Kashiwagi–Sasaki generalization, the symmetric deorthogonalization, and the Adams localization, etc.

📜 SIMILAR VOLUMES

Maximum and minimum overlap, localized,
Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation
✍ Tetsuo Morikawa; Y. J. I'haya 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 359 KB

## Abstract It is shown that application of the orthonormality‐constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized

Dual-basis orthonormality-constrained va
Dual-basis orthonormality-constrained variation method
✍ Susumu Narita; Y. J. I'haya 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB

## 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