Orient is a program for carrying out calculations of various kinds for an assembly of interacting molecules. It uses a site-site potential specified by the user, including electrostatic, induction, repulsion, dispersion and charge-transfer interactions if required. The electrostatic interactions may be described by simple point charges or by more elaborate descriptions involving distributed multipoles up to rank 5 if required. Distributed polarizabilities may be used if required, and the site-site repulsion and dispersion and charge-transfer terms may be anisotropic. The energy of the assembly can be calculated at specified configurations, and the geometry can be optimized to find minima and transition states and the paths between them. Molecular dynamics and Monte Carlo calculations can be performed on the assembly. The program can calculate pressure and dielectric second virial coefficients, including quantum corrections to the pressure virial coefficient. The program can now also be used to study interactions involving ionic or molecular crystal surfaces. Clusters of molecules or periodic adlayers adsorbed on the surface can be defined, and their geometries optimized. Monte Carlo calculations can also be performed on the adsorbed cluster or adlayer. The top layer of the crystal can be treated as an adlayer, and its structure optimized to study surface reconstruction effects. The interaction between the surface layer and the body of the crystal also provides a tool for studying crystal growth morphology using the attachment energy and related quantities.
This page is maintained by Anthony Stone, and was last updated on 20 March, 2014.