MODELING INTERACTIONS WITH ATOMIC PARAMETERS INCLUDING ANISOTROPIC DIPOLE POLARIZABILITY

摘要

Molecular modeling is performed using atomic parameters which include ananisotropic dipole polarizability tensor. Permanent atomic multipoleparameters may also be included in the model. Energy evaluations includingcontributions from polarization energy and multipole interactions may beconducted which are useful in characterizing molecular properties for drugdiscovery, materials evaluation, and other applications.