Exchange repulsion between effective fragment potentials and ab initio molecules

TitleExchange repulsion between effective fragment potentials and ab initio molecules
Publication TypeJournal Article
Year of Publication2010
AuthorsKemp DD, Rintelman JM, Gordon MS, Jensen JH
Journal TitleTheoretical Chemistry Accounts
Volume125
Pages481-491
Date Published03/01
ISBN Number1432-881X
Accession NumberISI:000273363300035
Keywordsapproximate formula, BENZENE DIMER, chemistry, closed-shell molecules, effective fragment potential, energy, exchange repulsion, gaussian-type basis, intermolecular pauli repulsion, orbital methods, ORGANIC-MOLECULES, qm-efp, solvent
Abstract

The exchange repulsion energy and the Fock operator for systems that contain both effective fragment potentials and ab initio molecules have been derived, implemented, and tested on six mixed dimers of common solvent molecules. The implementation requires a balance between accuracy and computational efficiency. The gradient of the exchange repulsion has also been derived. Computational timings and the current challenges facing the implementation of the gradient are discussed.

URL<Go to ISI>://000273363300035
DOI10.1007/S00214-009-0660-7