Ontology highlight
ABSTRACT:
SUBMITTER: Zhang P
PROVIDER: S-EPMC3151328 | biostudies-literature | 2011 Jul
REPOSITORIES: biostudies-literature
Journal of computational chemistry 20110503 10
A method for estimating dipole preserving and polarization consistent (DPPC) charges is described, which reproduces exactly the molecular dipole moment as well as the local, atomic hybridization dipoles determined from the corresponding wave function and can yield accurate molecular polarization. The method is based on a model described by Thole and van Duijnen and a new feature is introduced to treat molecular polarization. Thus, the DPPC method offers a convenient procedure to describe molecul ...[more]