THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Kunizo Onda and Donald G. Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455

This program computes the matrix elements

gnm =

where fn and fm are eigenfunctions of a rotationless Morse oscillator and g(r) is an arbitrary function of r supplied by the user. For example, g(r) might be the dipole moment as function of internuclear distance for a diatomic.The method used is Gauss-Hermite quadrature. This program is faster than QCPE 203 for a Morse oscillator but less general, since QCPE 203 can be used for arbitrary potential functions.

For further information, please see:

D. G. Truhlar and K. Onda, Phys. Rev. A, 23, 973 (1981).

FORTRAN IV (CDC Cyber 74) Lines of Code: 540 Recommended Citation: K. Onda and D. G. Truhlar, QCPE 13, 399 (1981).