PERTURB: A program for calculating vibrational energies by generalized algebraic quantization

Published: 1 January 1988| Version 1 | DOI: 10.17632/xtjyc7y23s.1
Laurence E. Fried, Gregory S. Ezra


Abstract We describe PERTURB, a special purpose algebraic manipulation program which calculates vibrational eigenvalues in coupled oscillator systems. PERTURB implements the method of generalized algebraic quantization (AQ), in which Van Vleck perturbation theory is formulated in a mock phase space. The phase space formulation enables quantum and classical perturbation theory to be treated on the same footing, and allows the systematic calculation of corrections to classical perturbation results in po... Title of program: PERTURB Catalogue Id: ABDN_v1_0 Nature of problem PERTURB calculates energy eigenvalues for a set of coupled harmonic oscillators. Versions of this program held in the CPC repository in Mendeley Data ABDN_v1_0; PERTURB; 10.1016/0010-4655(88)90065-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics