ASYTOP - A program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules

Title of program: ASYTOP
Catalogue Id: ACDD_v1_0

Nature of problem
The rovibrational energy levels of an asymmetric top free radical are the eigenvalues of the effective molecular Hamiltonian operator for the electronic state in question. The matrix of the model Hamiltonian is constructed in a fully coupled, parity conserving basis and brought to diagonal form. The relevant eigenvalues and vectors are selected, and transition frequencies and electric dipole intensities calculated as a function of an applied magnetic field.

Versions of this program held in the CPC repository in Mendeley Data
ACDD_v1_0; ASYTOP; 10.1016/0010-4655(84)90164-4

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)