A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability

✍ Scribed by Asbjørn Holt; Jonas Boström; Gunnar Karlström; Roland Lindh

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 194 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21502

✦ Synopsis

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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010