Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5389884 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements, density cumulants, and two-electron integrals and to partition the cumulants into one-atom and two-atom components.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sergei F. Vyboishchikov, Pedro Salvador,