Exchange repulsion between effective fragment potentials and ab initio molecules |
| |
Authors: | Daniel D. Kemp Jamie M. Rintelman Mark S. Gordon Jan H. Jensen |
| |
Affiliation: | 1. Iowa State University and Ames Laboratory, Ames, IA, 50011, USA 2. Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen, Denmark
|
| |
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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|