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| Título: | A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies |
Autor: | McBride, Carl CSIC ORCID; Noya, Eva G. CSIC ORCID; Vega, C. | Fecha de publicación: | 2013 | Editor: | Elsevier | Citación: | Computer Physics Communications 184: 885- 890 (2013) | Resumen: | 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. © 2012 Elsevier B.V. All rights reserved. | URI: | http://hdl.handle.net/10261/169259 | DOI: | 10.1016/j.cpc.2012.10.025 | Identificadores: | doi: 10.1016/j.cpc.2012.10.025 issn: 0010-4655 |
| Aparece en las colecciones: | (IQF) Artículos |
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