PROGRAM SUMMARY
Title of program:
POTLIB 2001 - version 1.0
Catalogue identifier:
ADPJ
Ref. in CPC:
144(2002)169
Distribution format: tar gzip file
Operating system: AIX 4.3, IRIX 6.5, SunOS 5.6, Linux 2.4.2
High speed store required:
32MK words
Number of bits in a word:
64
Peripherals Required: disc
Number of lines in distributed program, including test data, etc:
116514
Keywords:
Potential energy hypersurfaces, Potential functions,
Interaction energy, Chemical reactions, Inelastic scattering,
Molecular physics.
Programming language used: Fortran
Computer:
IBM RS/6000 ,
SGI Origin 2000 ,
Sun ,
Intel-based PC (Linux) .
Nature of physical problem:
Within the Born-Oppenheimer approximation, the electronically adiabatic
interactions of atoms and molecules can be represented by a potential
energy surface (PES) that depends on the geometry of the reacting
species. An electronically non-adiabatic system can be approximately
described by a diabatic potential energy matrix (PEM) that also depends
on molecular geometry. The library contains computer implementations of
PESs and PEMs for reactive and non-reactive systems.
Method of solution:
The user can incorporate a PES from the library into a chemical dynamics
or chemical kinetics computer code and use the PES to calculate the
potential energy and (possibly) the derivatives of the energy with
respect to coordinates for selected geometries of the system.
Restrictions:
There are 78 potentials functions for body three-systems, 2 for
four-body systems, and 11 for systems with five or more atoms.
Typical running time:
This depends on the number of distinct geometries for which the
potential energy is calculated and on the complexity of the chemical
system studied.
Unusual features:
The library utilizes a standard calling protocol and COMMON block
structure for exchanging information among the subroutines constituting
a specific PES subprogram in the library.