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. A Summary of PAMoC Features: Main Data Sources VALRAY binary data file XD ascii data files AIMPAC-type wavefunction file, either for gaussian functions (GAUSSIAN, GAMESS) or Slater functions (ADF) 3D grid of sampled data points Distributed multipole analysis (CRYSTAL, etc.) Electron Density Nuclear-centered Distributed Multipole Analysis, DMA (unabridged and traceless cartesian tensors, spherical tensors) Stewart's multipolar pseudoatom partitioning Hirshfeld's stockholder partitioning Becke's partitioning Bader's QTAIM partitioning Mulliken partitioning (wave functions only) Stone partitioning (wave functions only) Topological analysis, using QTAIM concepts Molecular properties Distributed Multipole Analysis (Mulliken, Stone, Hirshfeld, Becke, Stewart, QTAIM) Multipole moments (dipoles, quadrupoles, octupoles, and hexadecapoles) Inner moments (electrostatic potential, electric field, electric field gradient and nuclear quadrupole coupling constants) Interaction energies of atoms, molecules and molecular fragments Electrostatic (coulombic) interaction energies Numerical evaluation of the exact Coulomb integral, Ees Spackman's model (2005): Ees = Epro-pro + Epro-def + Edef-def Numerical evaluation of the exact Coulomb integrals Epro-pro, Epro-def, and Edef-def Modified Spackman's model (for pseudoatoms only): Ees = Esph-sph + Esph-asph + Easph-asph Numerical evaluation of the exact Coulomb integrals Esph-sph, Esph-asph, and Easph-asph (pseudoatoms only) Spackman's model (1986) Repulsion energy Dispersion energy Crystal cohesive or lattice energy Visualisation
PAMoC: The Power Tool for Charge Density Analysis.
Barzaghi;Mario
2005
Abstract
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. A Summary of PAMoC Features: Main Data Sources VALRAY binary data file XD ascii data files AIMPAC-type wavefunction file, either for gaussian functions (GAUSSIAN, GAMESS) or Slater functions (ADF) 3D grid of sampled data points Distributed multipole analysis (CRYSTAL, etc.) Electron Density Nuclear-centered Distributed Multipole Analysis, DMA (unabridged and traceless cartesian tensors, spherical tensors) Stewart's multipolar pseudoatom partitioning Hirshfeld's stockholder partitioning Becke's partitioning Bader's QTAIM partitioning Mulliken partitioning (wave functions only) Stone partitioning (wave functions only) Topological analysis, using QTAIM concepts Molecular properties Distributed Multipole Analysis (Mulliken, Stone, Hirshfeld, Becke, Stewart, QTAIM) Multipole moments (dipoles, quadrupoles, octupoles, and hexadecapoles) Inner moments (electrostatic potential, electric field, electric field gradient and nuclear quadrupole coupling constants) Interaction energies of atoms, molecules and molecular fragments Electrostatic (coulombic) interaction energies Numerical evaluation of the exact Coulomb integral, Ees Spackman's model (2005): Ees = Epro-pro + Epro-def + Edef-def Numerical evaluation of the exact Coulomb integrals Epro-pro, Epro-def, and Edef-def Modified Spackman's model (for pseudoatoms only): Ees = Esph-sph + Esph-asph + Easph-asph Numerical evaluation of the exact Coulomb integrals Esph-sph, Esph-asph, and Easph-asph (pseudoatoms only) Spackman's model (1986) Repulsion energy Dispersion energy Crystal cohesive or lattice energy VisualisationI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
