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[Licence| Download | New Version Template] aeqj_v1_0.tar.gz(1446 Kbytes)
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_0
Distribution 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).