Exchange repulsion between effective fragment potentials and ab initio molecules

TY - JOUR

T1 - Exchange repulsion between effective fragment potentials and ab initio molecules

AU - Kemp, Daniel D.

AU - Rintelman, Jamie M.

AU - Gordon, Mark S.

AU - Jensen, Jan Halborg

PY - 2010/3

Y1 - 2010/3

N2 - 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.

AB - 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.

U2 - 10.1007/s00214-009-0660-7

DO - 10.1007/s00214-009-0660-7

M3 - Journal article

SN - 1432-881X

VL - 125

SP - 481

EP - 491

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

ER -