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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section09
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275. MODFOR: Normal Coordinate Analysis Solution by a
Systematic Variation in the Wilson F-Matrix
by L. D. Buelow and E. A. Dorko, Department of Aero-
Mechanical Engineering, Air Force Institute of
Technology, Wright-Patterson Air Force Base, Dayton,
Ohio 45433
The MODFOR program computes the fundamental frequencies
of vibration using the Wilson FG matrix method for
molecules whose force constants are unknown. Known
force constants from molecules with similar structure
and bond configuration are used as the initial input.
The program then varies a designated subset of force
constants in the Wilson F matrix by an incremental
percentage and calculates the fundamental frequencies
resulting from the altered matrix. A matrix subset is
defined as the diagonal force constant corresponding to
a particular vibrational mode and all interaction force
constants involving that mode (i.e., i,j = 1,2...n).
The theory for MODFOR is fully described in E. A. Dorko
and L. D. Buelow, "Vapor Phase Infrared Spectrum of
Nitrosyl Cyanide," J. Chem. Phys. (1975). The theory
for the subroutines is given in B. T. Smith, J. M.
Boyle and B. S. Garbow, Matrix Eigen System Routines-
Eispack Guide: Lecture Notes in Computer Science VI
(New York: Springer-Verlag), 1974.
FORTRAN IV (CDC 6600)
Lines of Code: 457
Recommended Citation: L. D. Buelow and E. A. Dorko,
QCPE 11, 275 (1975).
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