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[Licence| Download | New Version Template] aeoa_v1_0.tar.gz(9658 Kbytes) | ||
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Manuscript Title: A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies | ||

Authors: Carl McBride, Eva G. Noya, Carlos Vega | ||

Program title: NVM | ||

Catalogue identifier: AEOA_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 184(2013)885 | ||

Programming language: Fortran. | ||

Computer: Any. | ||

Operating system: Any. | ||

RAM: <2 Mbytes | ||

Keywords: Rotational propagator, Path integral, Rigid asymmetric tops. | ||

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. |

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