Article ID Journal Published Year Pages File Type
5385920 Chemical Physics Letters 2010 6 Pages PDF
Abstract
The supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Derivation of the supermolecular interaction energy from the monomer densities in the density functional theory
Authors
, , , ,