|
VENUS 96
A General Chemical Dynamics Program
This system has been developed over a
period of years by Prof. William L. Hase and
his co-workers at the Wayne State University
in Detroit, Michigan.
This program has the following capabilities
- Determine the reaction path and
canonical variational transition state
properties
- Perform a normal mode analysis at a
geometry which is read in
- Calculate a trajectory from coordinates
and momenta which are read in
- Determine the minimum energy geometry
for a specified potential energy
surface
- Calculate a trajectory for one or two
reactants
- Calculate a trajectory starting at a
saddlepoint
This code is written in FORTRAN 77 for the
IBM RS/6000 and contains in excess of 13,000 lines
of code along with numerous examples.
This system will be identified as QCPE 671
in the November 1996 issue of the QCPE Bulletin.
| 