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Title

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

Aaron M. Tagliaboschi
Organization: Western Kentucky University, Bowling Green, KY
Department: Department of Chemistry
Jeremy B. Maddox
Organization: Western Kentucky University, Bowling Green, KY
Department: Department of Chemistry
Journal / Anthology

Computer Physics Communications
Year: 2014
Volume: 185
Issue: 1
Page range: 294-301
Description

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.
Subject

*Science > Physics
Keywords

Potential energy surface, Chemical reaction, POTLIB, Mathematica


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