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Orthonormal orbitals from the overlapping densities of subsystems

✍ Scribed by R.F. Nalewajski

Book ID
114144004
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
135 KB
Volume
501-502
Category
Article
ISSN
0166-1280

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πŸ“œ 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 πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 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