On the Interfragment Exchange in the X-Pol Method.

ABSTRACT: The inclusion of exchange repulsion terms in the explicit polarization (X-Pol) model is examined by antisymmetrizing the X-Pol Hartree-product wave function; this yields XPol with full eXchange, called X-Pol-X. When the monomers are treated by Hartree-Fock theory, this calculation can be accomplished by using the formalism of block-localized wave functions (BLW) that has been used in a variety of applications. In this case the block-localized structure in the X-Pol-X wave function allows for decomposition of the full Fock matrix of a dimension of M blocks into M smaller Fock matrices. The method is illustrated by considering two trimer structures of water clusters, and it is found that the total exchange repulsion energies in these hydrogen-bonding test cases are adequately treated and-to

SUBMITTER: Cembran A 

PROVIDER: S-EPMC2922695 | biostudies-literature | 2010

REPOSITORIES: biostudies-literature