A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies ?
Here we provide FORTRAN source code to facilitate the calculation of the NoyaVegaMcBride (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 P T and A A , B B and C C , where P P is the number of beads, T T is the temperature, and A A , B B and C 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 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, Queens 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: <2 Mbytes 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: 2200 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.
rigid asymmetric tops path integral rotational propagator