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 with
the least effort for the user, so that working with
PAMoC is quite
easy and exciting even to the unexperienced user.
Submitting an
Interface
Data
File
(IDF) to
PAMoC is the easiest way to get started.
The results are presented with a clear, self-explaining, structured and attractive lay-out of
the text in the output files. Graphical facilities are also provided.
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, Stone's GDMA, etc.)
Electron Density
Nuclear-centered Distributed Multipole Analysis, DMA
(unabridged and traceless cartesian tensors, spherical tensors)
- Stewart's 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