Article ID Journal Published Year Pages File Type
5389884 Chemical Physics Letters 2006 6 Pages PDF
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
, ,