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QCMP067. UMAT: General Vibrational Analysis
Program
by Douglas F. McIntosh and Michael R.
Peterson, Depatment of Chemistry, Lash Miller
Chemical Laboratories, University of Toronto,
80 St. George Street, Toronto, Ontario,
Canada M5S 1A1
This set of four programs is version 2.0 of
the system BMAT (QCMP012), which is designed
to allow the user to analyze the general
vibrational problem in terms of the method of
Wilson, Decius, and Cross.1 The program
allows for a general solution with a complete
set of internal coordinates or, if desired, a
less complete and more restrictive basis set.
The four programs included in this package
are:
1) UMAT - A multifunctional program which
is intended to "set-up" the entire analysis,
2) BMAT - A modification of the GMAT
program of J. H. Schachtschneider.2 BMAT
generates an unsymmetrical B matrix in a form
suitable for use by programs 3 and 4. BMAT
is included as a subroutine in UMAT.
3) FTRY-ATOM-RMSA-INTY - May be used to
obtain the complete set of frequencies for a
set of isotopically related molecules, the
normal coordinate analysis of the first atom
of this series, the R.M.S. amplitude of
vibration, and the infrared intensities of
the frequencies of a series of isotopically
related molecules.
4) FFIT - Uses the Simplex method of Nelder
and Mead3 to refine the best-guess force
constants via a non-linear least-squares
analysis between the calculated and observed
frequencies.
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References:
1. E. Bright Wilson, Jr., J. C. Decius, and
Paul Cross, Molecular Vibrations: The
Theory of Infrared and Raman Vibrational
Spectra (New York: McGraw-Hill Co.), 1955.
2. J. H. Schachtschneider, Report 231/64
and 57/65, Shell Development Co., West
Hollow Research Center, P.O. Box 1380,
Houston, Texas 77001.
3. J. A. Nelder and R. Mead, Computer
Journal, 7, 1809 (1965).
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FORTRAN 77 (Microsoft, v. 4.1)
Lines of Code: 6309
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