Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Lugar: New York; Año: 2007 vol. 127 p. 104110 - 104110

0021-9606

This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba et al., J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail.