PAMoC User's Manual

History and Release Notes

The release of PAMoC available for download is yellow highlighted. This report is not intended to be exhaustive, but simply to provide the reader with the opportunity to decide whether to make a new download.

Version or
Revision Date		 Description
2017 New features: …
2016 New features: PAMoC can evaluate atomic charges by the Electronegativity Equalization Method.
2015 Updated features: the radial integration code has been rewritten to include several Gaussian quadrature rules (Legendre, Laguerre, generalized Laguerre, Hermite, Chebyshev, Gill-Chien) and different transformations of the radial coordinate (Becke, Ahlrichs, Gill's MultiExp, Knowles Log-k, Handy), in addition to the only quadrature scheme (Euler-Maclaurin with Handy grid) in the “2010-07-27” version.
Updated features: the grid pruning scheme was restyled and the SG0 grid by Gill and Chien was included.
2014 New features: …
2013 New features: …
2012 2012 is the year of retirement. This implies:
  • moving from the computing facilities of the ISTM to the home computer [equipped with an Intel® CoreTM i7 3770 processor (8M Cache, up to 3.90 GHz)]
  • moving from Red Hat Enterprise Linux operating system to the UBUNTU Linux distribution.
  • moving from the Portland Group, Inc. (PGI) Fortran compilers to the GNU Fortran Compiler (gfortran).
  • being ready to revise the Fortran code thoroughly (a first compilation of the code by gfortran shows up a number of errors and a lot of diagnostic messages).
  • At the ISTM no one is in charge of the maintenance of the PAMoC code and the Online User's Manual. However, the PAMoC website, including the download page, is still hosted by the ISTM website (till november 2014).
This is an opportunity because a new version of PAMoC begins.  However, being retired has consequences:
  • Upgrading and mantaining PAMoC is no longer part of a job, but it has become simply a hobby.
  • Since family and social obligations have the highest priority, it is likely that Pamoc developments will be somewhat diluted over time.
and benefits
  • All the bureaucratic crap associated with public research are no longer a sword of Damocles and they ended up on the back burner.
  • PAMoC developments may follow different priority criteria, such as an elegant restyling, completeness of the design, care and deepening of the details, curiosity and fun. It can even happen that a page of the manual, with a clear, structured and attractive lay-out of the text, is published on the web before the drafting of the corresponding piece of code.

2010-07-27 PAMoC, Version 2010-07-27, was made available for download on the web (gzipped, ELF 32-bit LSB executable, Intel 80386, version 1, statically linked, not stripped).
2010-07-23 New features: PAMoC can read CRYSTAL-XX print-output files (as a new type of IDF).
2010-05-25 New features: PAMoC can read CIF's files (as a new type of IDF), as well as it can write CIF's files (interactive section).
2010-05-05 PAMoC for the first time was made available for download on the web (gzipped, ELF 32-bit LSB executable, Intel 80386, version 1, dynamically linked (uses shared libs), not stripped). The package comprises:
  • Reading most common versions of VALRAY binary data files.
  • Reading AIMPAC wavefunction files (.wfn).
  • Reading most of the XD ascii files.
  • Molecular electrostatic outer moments (charge through hexadecapole).
  • Electrostatic inner moments at nuclear centres and at any given point (Potential, Electric Field, and Electric Field Gradient).
  • Nuclear centred Distributed Multipole Analysis (DMA: Mulliken, Stone, Becke, Hirshfeld's stockholder partitioning, Bader's QCT atoms, and Stewart's pseudoatoms).
  • Experimental charge density approach to energies of nonbonded interactions between molecules (Spackman's ECDA).
  • Topological analysis of scalar fields: charge distribution (Bader's QTAIM).
  • Bond path analysis (Bader's QTAIM).
  • Computation of errors on the experimental electron density and the properties derived therefrom using the full variance-covariance matrix.
  • Various utilities allowing geometry manipulations, general housekeeping operations.
  • Graphics facilities to visualise the results.
The User's Manual was published online on the web site of the ISTM.
1995 PAMoC has been originated by merging of three separate codes developed at the CSRSRC in Milano in the late 80's and early 90's: EXTREME (CSRSRC Version by Mario Barzaghi, 1989), PROAIM (CSRSRC Version by Mario Barzaghi, 1989), and proXray (by Mario Barzaghi and Felicita Merati, 1993).
EXTREME/CSRSRC and PROAIM/CSRSRC were local versions of Bader's codes which implement quantum theory of atoms in molecules to theoretical (ab-initio) electron charge distributions. The proXray code was intended to apply Bader's quantum theory of atoms in molecules and crystals to experimental electron charge distributions. It was interfaced to the VALRAY code by R.F. Stewart and M.A. Spackman, and it also implemented Spackman's model (1986) for calculation of intermolecular interaction energies.