Quantum vibrational eigenstates from classical origins

Abstract
An efficient method for obtaining molecular vibrational eigenstates using a basis set made up of semiclassical eigenstates is presented. The semiclassical basis functions are constructed from a set of Gaussian functions distributed uniformly on the invariant N-torus defined by a single quasiperiodic classical trajectory. A uniform distribution of Gaussians is achieved by mapping a uniform grid of points in the Hamilton-Jacobi angle variables (which parametrize the surface of the N-torus) onto...

Title of program: PANDORA
Catalogue Id: ABDL_v1_0

Nature of problem
PANDORA is a generalized classical trajectory program which optionally performs semiclassical wave packet analysis enabling the construction of semiclassical eigenstates. Related semiclassical analyses are available which compute the classical actions using a Fourier series representation of the classical dynamics.

Versions of this program held in the CPC repository in Mendeley Data
abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1

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