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December 1, 1968The Journal of Chemical Physics425 citations

Self-Consistent Perturbation Theory. II. Extension to Open Shells

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RMR. McWeenyGDGeerd H. F. Diercksen

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Abstract

The self-consistent perturbation theory developed in earlier papers is extended to the open-shell case. Density matrices for both shells are calculated iteratively until first-order self-consistency is achieved. A numerical application indicates the importance of considering both shells separately when discussing the effects of polarization on the charge density and the spin density.

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McWeeny et al. (1968) studied this question.

synapsesocial.com/papers/69dd4cb699c691022d99be5ehttps://doi.org/10.1063/1.1669970
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