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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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