On Pair Functions for Strong Correlations.


The UHF wave function may be written as a spin-contaminated pair wave function of the APSG form, and the overlap of the α and β corresponding orbitals of the UHF solution can be taken as a proxy for the strength of the correlation captured by breaking symmetry. We demonstrate this with calculations on one- and two-dimensional hydrogen clusters and make… (More)
DOI: 10.1021/ct400307d


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