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Complex molecular orbital method: Open‐shell theory

delete2004-10-19
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DOI：10.1002/qua.560100613delete
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摘要

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En 中文
AbstractA 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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