POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems

The theoretical description of molecular dynamics proceeds from the specification of an appropriate Born–Oppenheimer potential energy surface (PES) or surfaces. For many chemical systems, such surfaces are incorporated within a repository of standardized FORTRAN codes known as POTLIB. The present work describes a Mathematica package that uses a MathLink interface to interactively call POTLIB subroutines from within a Mathematica session. This allows for rapid prototyping and deployment of new algorithms and is useful for both pedagogical and research applications in chemical physics. We present basic usage of the package functions and several simple applications for illustration.Program summaryProgram title: POTLIB2MathCatalogue identifier: AEQJ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQJ_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 63859No. of bytes in distributed program, including test data, etc.: 1481706Distribution format: tar.gzProgramming 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.Classification: 16.8.External routines: GNU make, gcc, gfortran, Mathematica, and MathLink DeveloperKitSubprograms used:Cat IdTitleReferenceADPJ_v1_0POTLIB 2001CPC 144(2002)169Nature 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. Comm. 144, 169–187 (2002). Comput. Phys. Comm. 156, 319–322(E) (2004).