Preprint
Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
Abstract
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies
and interaction energies at the Hartree-Fock level are determined efficiently
Authors
Vanfleteren D; Ghillemijn D; Van Neck D; Bultinck P; Waroquier M; Ayers PW
Publication date
November 3, 2011
DOI
10.48550/arxiv.1111.0896
Preprint server
arXiv