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

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 image and image, image and image, where image is the number of beads, image is the temperature, and image, image and image 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 during a path integral Monte Carlo simulation of rigid bodies.