On the coupling of intermolecular polarization and repulsion through pseudo-potentials
Research output: Contribution to journal › Article
To improve the accuracy and transferability of molecular mechanics force fields, one needs a simple physical description of intermolecular polarization based on quantum chemistry. Ideally, in the quantum-chemical description, each molecule is treated separately and the interactions with other molecules are included as a perturbation. We propose a simple formulation of this perturbation, viz. to model the electrostatic part of the interactions exactly and the repulsive counterpart by a two-parameter pseudo-potential. Tests on three dimers at the Hartree–Fock and MP2 levels show that the interaction energies and the polarized charge densities are well reproduced.
|Research areas and keywords||
Subject classification (UKÄ) – MANDATORY
|Journal||Chemical Physics Letters|
|Publication status||Published - 2009|
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Related research output
Pär Söderhjelm, 2009, Department of Theoretical Chemistry, Lund University. 172 p.
Research output: Thesis › Doctoral Thesis (compilation)