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

摘要

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 PT 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 during a path integral Monte Carlo simulation of rigid bodies.