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POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems
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| Organization: | Western Kentucky University, Bowling Green, KY |
| Department: | Department of Chemistry |
| Organization: | Western Kentucky University, Bowling Green, KY |
| Department: | Department of Chemistry |
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| Computer Physics Communications |
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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.
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Potential energy surface, Chemical reaction, POTLIB, Mathematica
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