A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
(2010) In Journal of Computational Chemistry 31(8). p.1583-1591- Abstract
- To increase the accuracy of molecular force fields a systematical and balanced improvement of the various terms included is needed. In this work, we have followed this strategy to improve the quality of the NEMO potential for the formaldehyde dimer by introducing local quadrupole moments and higher-order polarizabilities. It is found that inclusion of the quadrupole moment significantly improves the interaction potential. Furthermore, the inclusion of higher-order polarizabilities up to quadrupole-quadrupole polarizability is shown to give a better description of the intermolecular interaction. In addition, it is demonstrated that localized properties based on MP2 densities reproduces the BSSE corrected MP2 interaction energy at large... (More)
- To increase the accuracy of molecular force fields a systematical and balanced improvement of the various terms included is needed. In this work, we have followed this strategy to improve the quality of the NEMO potential for the formaldehyde dimer by introducing local quadrupole moments and higher-order polarizabilities. It is found that inclusion of the quadrupole moment significantly improves the interaction potential. Furthermore, the inclusion of higher-order polarizabilities up to quadrupole-quadrupole polarizability is shown to give a better description of the intermolecular interaction. In addition, it is demonstrated that localized properties based on MP2 densities reproduces the BSSE corrected MP2 interaction energy at large intermolecular separations. This is not the case for HF-SCF based properties. (c) 2010 Wiley Periodicals, Inc. J Comput Chem, 2010. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1582277
- author
- Holt, Asbjörn LU ; Boström, Jonas LU ; Karlström, Gunnar LU and Lindh, Roland LU
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Computational Chemistry
- volume
- 31
- issue
- 8
- pages
- 1583 - 1591
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- wos:000277483500002
- pmid:20222056
- scopus:77952344347
- pmid:20222056
- ISSN
- 1096-987X
- DOI
- 10.1002/jcc.21502
- 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
- f6fe22dc-ba5a-4f66-bcb2-8bc47b021cc3 (old id 1582277)
- date added to LUP
- 2016-04-01 13:46:29
- date last changed
- 2023-01-04 00:45:54
@article{f6fe22dc-ba5a-4f66-bcb2-8bc47b021cc3,
abstract = {{To increase the accuracy of molecular force fields a systematical and balanced improvement of the various terms included is needed. In this work, we have followed this strategy to improve the quality of the NEMO potential for the formaldehyde dimer by introducing local quadrupole moments and higher-order polarizabilities. It is found that inclusion of the quadrupole moment significantly improves the interaction potential. Furthermore, the inclusion of higher-order polarizabilities up to quadrupole-quadrupole polarizability is shown to give a better description of the intermolecular interaction. In addition, it is demonstrated that localized properties based on MP2 densities reproduces the BSSE corrected MP2 interaction energy at large intermolecular separations. This is not the case for HF-SCF based properties. (c) 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.}},
author = {{Holt, Asbjörn and Boström, Jonas and Karlström, Gunnar and Lindh, Roland}},
issn = {{1096-987X}},
language = {{eng}},
number = {{8}},
pages = {{1583--1591}},
publisher = {{John Wiley & Sons Inc.}},
series = {{Journal of Computational Chemistry}},
title = {{A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.}},
url = {{http://dx.doi.org/10.1002/jcc.21502}},
doi = {{10.1002/jcc.21502}},
volume = {{31}},
year = {{2010}},
}