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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section09
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609. ANHTRAX: Cubic Force Constants in User-Specified Non-
Degenerate Internal Coordinates
by J. Cioslowski and M. Challacombe, Department of
Chemistry and Supercomputer Computations Research
Institute, Florida State University, Tallahassee,
Florida 32306
ANHTRAX reads the harmonic and the cubic anharmonic
force constants in Cartesian coordinates from the
GAUSSIAN 88 (or 90) checkpoint files and converts them
to the quadratic and cubic force constants in non-
degenerate internal coordinates. It should be noted
that this system is capable of computing anharmonic
force constants for general torsional modes -- a
feature that is generally unavailable in other
programs.
The internal coordinates are either read from the file
provided by the user or taken from the Z-matrix stored
in the checkpoint file. The program is based on a
novel algorithm which has very low CPU time and memory
requirements for the transformation.
Both VAX and CRAY versions are delivered in the
package.
You must have either the GAUSSIAN 88 or GAUSSIAN 90
package available to you to make use of this system.
NOTE:This system will be distributed in VAX COPY
(ANSI D) format only.
Lines of Code: 6652
FORTRAN 77 (VAX)
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