Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aeqj_v1_0.tar.gz(1446 Kbytes) | ||
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Manuscript Title: POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems | ||

Authors: Aaron M. Tagliaboschi, Jeremy B. Maddox | ||

Program title: POTLIB2Math | ||

Catalogue identifier: AEQJ_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 185(2014)294 | ||

Programming language: C, FORTRAN, and Mathematica. | ||

Computer: Developed and tested on GNU/Linux PC, Macintosh, and Windows PC platforms running Mathematica version 8 or higher. | ||

Operating system: Tested on MacOSX, SUSE Linux, and WindowsXP/7/8. | ||

RAM: Varies depending on user-defined applications. | ||

Keywords: Potential energy surfaces, Chemical reactions, POTLIB, Mathematica. | ||

Classification: 16.8. | ||

External routines: GNU make, gcc, gfortran, Mathematica, and MathLink DeveloperKit | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ADPJ_v1_0 | POTLIB 2001 | CPC 144(2002)169 |

Nature of problem:POTLIB [1, 2] is a collection of FORTRAN subprograms that calculate potential energy surfaces and gradients for various chemical systems as a function of molecular geometry. The objective of this work is to develop an interface that allows users to interactively execute POTLIB subprograms from within a Mathematica session. | ||

Solution method:POTLIB2Math is a fully-documented Mathematica package that uses a MathLink interface for passing data between Mathematica and POTLIB subprograms. GNU make and C/FORTRAN compilers are used to automate building the executables on various platforms. | ||

Running time:The examples included in the distribution file take just a few minutes to run. | ||

References: | ||

[1] | R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, A.W. Jasper, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, J. Espinosa-García, and J.C. Corchado, POTLIB, http://comp.chem.umn.edu/potlib. | |

[2] | R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, and J.C. Corchado, Comput. Phys. Commun. 144, 169-187 (2002). Ibid 156, 319-322(E) (2004). |

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