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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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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
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