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QCMP083. 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
University of Texas, Austin Texas 78712 (QCPE
572)
Converted by Clarke W. Earley and Andrew J. Holder, Department of Chemistry, University of Missouri, 5100 Rockhill Road, Kansas City, Missouri 64110 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 isotopic masses. NOTE:Due to the size of the executable for this program, we will be distributing it on 3 1/2" diskettes only. FORTRAN (Microsoft v. 5.0) Lines of Code: 3700 |