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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


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


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