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 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. Program summaryProgram title: NVMCatalogue identifier: AEOA_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOA_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 624734No. of bytes in distributed program, including test data, etc.: 9890026Distribution format: tar.gzProgramming language: Fortran.Computer: Any.Operating system: Any.RAM: <2 MbytesClassification: 16.13.External routines: Lapack routine, dsyev (code included in the distribution package).Nature of problem: Calculation of the NVM rotational propagatorSolution 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.