On the coupling of intermolecular polarization and repulsion through pseudo-potentials
(2009) In Chemical Physics Letters 468(1-3). p.94-99- Abstract
- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1276981
- author
- Söderhjelm, Pär LU and Öhrn, Anders LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 468
- issue
- 1-3
- pages
- 94 - 99
- publisher
- Elsevier
- external identifiers
-
- wos:000262129500019
- scopus:58149142825
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2008.11.074
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- f33d3fca-8a0f-408f-84ab-edaae90838c8 (old id 1276981)
- date added to LUP
- 2016-04-01 13:56:35
- date last changed
- 2023-01-04 01:45:21
@article{f33d3fca-8a0f-408f-84ab-edaae90838c8, abstract = {{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.}}, author = {{Söderhjelm, Pär and Öhrn, Anders}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{94--99}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{On the coupling of intermolecular polarization and repulsion through pseudo-potentials}}, url = {{http://dx.doi.org/10.1016/j.cplett.2008.11.074}}, doi = {{10.1016/j.cplett.2008.11.074}}, volume = {{468}}, year = {{2009}}, }