Applications Software for Scaling Quantum-Mechanical Force
Fields of Molecules

S. V. Krasnoshchekov, A. V. Abramenkov, and Yu. N. Panchenko

Faculty of Chemistry, Moscow State University, Moscow, 119899 Russia

Received November 9, 1995

Abstract—The implementation of the original and known algorithms for correcting quantum-mechanical force
fields by the Pulay method of scaling and a package of IBM PC programs for solving the vibrational problem
are described. The scale factors are determined from the experimental vibrational frequencies starting with a
minimum of a single scale factor up to the number of scale factors equal to the number of different quasi-equiv-
alent coordinates of the problem. The partial derivatives of vibrational frequencies with respect to scale factors
are calculated analytically. Compatibility with the methods for solving the inverse vibrational problem exten-
sively used earlier is provided by including a procedure for adjusting force constants to experimental vibrational
frequencies. In all procedures, nonlinear least squares algorithms in which problem conditionality is controlled
by an analysis of Jacobian singular values are used.

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