Programs in Physics & Physical Chemistry
|[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.|
External routines: GNU make, gcc, gfortran, Mathematica, and MathLink DeveloperKit
|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.
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.
The examples included in the distribution file take just a few minutes to run.
|||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.|
|||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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