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A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability
Author(s) -
Holt Asbjørn,
Boström Jonas,
Karlström Gunnar,
Lindh Roland
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21502
Subject(s) - quadrupole , polarizability , dipole , intermolecular force , chemistry , computational chemistry , atomic physics , molecular physics , chemical physics , physics , molecule , organic chemistry
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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010