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628. REDONG and VISUVIB
by A. Allouche, CNRS URA 773, Campus de St. Jerôme, Box
541, 13397 Marseille Cedex 13, France
This package consists of two separate programs, REDONG
and VISUVIB.
REDONG is designed to carry out vibrational analysis
for internal coordinates starting from a GAUSSIAN 88 ab
initio calculation of vibrational frequencies. The
full set of internal coordinates can be transformed
into any set of symmetry coordinates after scaling of
the vibrational force field.
The atomic Cartesian coordinates and the Cartesian
force-constant matrix (f) are read from the GAUSSIAN
output file (file 22).
f is transformed into the mass-weighted matrix f½.
f½ is diagonalized in order to obtain the
vibrational frequencies.
The full set of internal coordinates is read from file
5 and the B matrix is built (BMAT--QCPE 576--is
included in REDONG).
Vibrational frequencies can be fitted to experiment by
direct scaling.
The program VISUVIB is a fully interactive program
designed to produce a graphical representation of the
normal vibrational coordinates. It uses the IBM GDDM
graphics library and an IBM color display station.
The only input is the GAUSSIAN 88 or 86 OUTPUT file.
VISUVIB displays the atomic coordinates and then the
symmetry class, vibrational frequency and eigenfunction
for each normal mode as it is read from G88 output
file. One can then select one of the normal modes for
display.
Lines of Code: 3183
VS FORTRAN (IBM) operating under VM/CMS on IBM 30XX
systems.
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