A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies

Abstract
Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of P T and A , B and C , where P is the number of beads, T is the temperature, and A , B and C are the rotational constants for the system in question. The resulting NVM propagator calculated by the code provided can then be used to obtain the quantum rotational energy d...

Title of program: NVM
Catalogue Id: AEOA_v1_0

Nature of problem
Calculation of the NVM rotational propagator

Versions of this program held in the CPC repository in Mendeley Data
AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)