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Geminal model chemistry III: Partial spin restriction

Authors: Vitaly A, Rassolov; Feng, Xu;

Geminal model chemistry III: Partial spin restriction

Abstract

The authors define an ab initio electronic structure model that uses partial spin restriction. It is an intermediate case between the so-called spin-restricted and spin-unrestricted formulations, which are popular in electronic structure methodology. Partial spin restriction arises naturally when the wave function is represented as an antisymmetrized product of two-electron functions, as it is done in generalized valence bond and antisymmetrized product of strongly orthogonal geminal theories. The authors show that the new model is size consistent, and it improves the description of transition metal compounds.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
51
Top 10%
Top 10%
Top 10%
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