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A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.

Holt, Asbjörn LU ; Boström, Jonas LU ; Karlström, Gunnar LU and Lindh, Roland LU (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)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Computational Chemistry
volume
31
issue
8
pages
1583 - 1591
publisher
John Wiley & Sons
external identifiers
  • wos:000277483500002
  • pmid:20222056
  • scopus:77952344347
ISSN
1096-987X
DOI
10.1002/jcc.21502
language
English
LU publication?
yes
id
f6fe22dc-ba5a-4f66-bcb2-8bc47b021cc3 (old id 1582277)
date added to LUP
2010-04-21 12:14:09
date last changed
2018-07-15 03:49:57
@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},
  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},
  volume       = {31},
  year         = {2010},
}