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Complex molecular orbital method: Open-shell theory

✍ Scribed by Josip Hendeković

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
584 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A single‐determinant open‐shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.

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