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Published in

American Institute of Physics, The Journal of Chemical Physics, 13(119), p. 6443

DOI: 10.1063/1.1604375

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Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theories

Journal article published in 2003 by Jerzy Cioslowski, Katarzyna Pernal ORCID, Marcin Buchowiecki
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

A simple extension of the antisymmetrized product of strongly orthogonal geminals theory produces a “JK-only” one-matrix functional for the electron–electron repulsion energy of a closed-shell system that is exact for two-electron singlet ground states, size-extensive, and incorporates some intergeminal correlation and thus dispersion effects. The functional is defined only for one-matrices with occupation numbers that can be arranged into sets with elements that sum up to two. Its possible generalizations are discussed.