PD Net Atomic Charges and Multipoles
Program PDM93, Potential Derived Multipoles, is now available.
The following is a brief description of this program.
Molecules interact with each other via their electric potential.
PDM93 finds optimized net atomic charges and other site multipole
representations of the molecular electric potential based on a variety
of models. The program is easy to use, flexible and powerful. Results
are obtained in a single iteration and a complete error treatment is
made which includes estimated standard deviation and correlation of
variables. The program is written in Fortran 77 and runs on Unix,
Vax, and other computers with F77 capability.
Program PDM93 has a unique combination of features:
o general sites, not necessarily at atomic locations
o each site may have any combination of monopole, dipole, or quadrupole
o bond dipole model is supported
o restricted (along the bond direction) bond dipole model is supported
o provision for site dipole vectors in sp2 or sp3 directions
o selected fixed atomic charges
o selected groups of atoms with fixed charge
o atomic charge equalities or symmetry relations
o rotational invariance of site charges
o provision for optional foreshortening of X-H bonds
o comparison with Mulliken charges and Mulliken electric potential
o direct input from Gaussian-92
o generalized input from other quantum mechanics programs
o automatic generation of electric potential grid points
o provision for custom generation of grid points
o on-line program manual
o comprehensive examples are provided
For further information contact Dr. Donald E. Williams, Department
of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA.
Tel: (502)588-5975 Fax: (502)588-8149 E-mail: dewill01 &$at$& ulkyvx.bitnet