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Why doubly excited determinants govern configuration interaction calculations of electron correlations

Authors: C.L. Benavides-Riveros, J.M. Gracia-Bondía, and M. Springborg

Ref.: arXiv:1409.6435 (2014)

Abstract: Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the rostrum in this kind of configuration interaction calculations. We explain mathematically why it must be so.

URL: arxiv.org