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 during a path integral Monte Carlo simulation of rigid bodies. Program summary Program title: NVM Catalogue identifier: AEOA_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOA_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 624734 No. of bytes in distributed program, including test data, etc.: 9890026 Distribution format: tar.gz Programming language: Fortran. Computer: Any. Operating system: Any. RAM: Classification: 16.13. External routines: Lapack routine, dsyev (code included in the distribution package). Nature of problem: Calculation of the NVM rotational propagator Solution method: Fortran implementation of the NVM propagator equation. Additional comments: Example and test calculations are provided. Running time: 2–200 hours. Two examples are provided. The PT_1497 example will take approximately 11 hours to run. The quick_test should only take a few minutes.