PAMoC - Online User's Manual

PAMoC, an acronym for Properties of Atoms and Molecules in Molecular Crystals, is a complete system of programs for the analysis of any given experimental or theoretical charge density distribution, written and maintained by Mario Barzaghi. It is simple, fast, robust, and accurate. As distinct from other commonly used packages, the emphasis is on providing a tool to extract the biggest amount of information from a given set of experimental or theoretical results, in a way that should be easy, friendly, and exciting even to the unexperienced user. The heart of the program consists of the modules which implement Bader's Theory of Atoms in Molecules, and Spackman's Model of nonbonded Interaction Energies between Molecules. These are accompanied by a full set of supporting programs. The package comprises: Electrostatic outer moments (charge through hexadecapole). Electrostatic inner moments (Potential, Electric Field, and Electric Field Gradient at any point). Population analysis (Mulliken, A. J. Stone, Becke, Hirshfeld, Bader). Distributed Multipole Analysis (Mulliken, A. J. Stone, Becke, Hirshfeld, Bader, Nucleus-centered finite multipole expansion least-squares fitting of the charge density). Energies of nonbonded interactions between molecules (M. A. Spackman). Topological analysis of scalar fields: charge distribution (Bader). Bond path analysis (Bader). Computation of errors on the experimental electron density and the properties derived therefrom using the full variance-covariance matrix. Density-functional theory. Various utilities allowing geometry manipulations, general housekeeping operations. Graphics facilities to visualise the results.