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572. AMPGAUSS: AMPAC to GAUSSIAN Interface Program
by M.J.S. Dewar, J. M. Ruiz and A. J. Holder, Department of Chemistry, Welch 5.340, The Univer- sity of Texas, Austin, Texas 78712 The purpose of this utility is to allow easy interconversion and interpretation of the files produced and used by the GAUSSIAN and AMPAC quantum mechanical packages. The program will also calculate isotopic frequencies using a GAUSSIAN force-constant matrix.. The program will perform the following functions: 1. Conversion of AMPAC files to GAUSSIAN input 2. Unpacking a GAUSSIAN BINK file to GAUSSIAN or AMPAC input 3. Conversion of GAUSSIAN data files to AMPAC data files 4. Calculation of vibrational frequency from GAUSSIAN force - constants with normal and isotopic masses. FORTRAN 77 (VAX/VMS) Lines of Code: 3722 |