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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. _________ 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). _________ FORTRAN 77 (Microsoft, v. 4.1) Lines of Code: 6309 |