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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. |