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

Published: 1 March 2013| Version 1 | DOI: 10.17632/d6j6nxgch7.1
Carl McBride, Eva G. Noya, Carlos Vega


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 d... Title of program: NVM Catalogue Id: AEOA_v1_0 Nature of problem Calculation of the NVM rotational propagator Versions of this program held in the CPC repository in Mendeley Data AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics