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

Published: 01-01-2014| Version 1 | DOI: 10.17632/98r43m8f9f.1
Contributors:
Aaron M. Tagliaboschi,
Jeremy B. Maddox

Description

Abstract 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... Title of program: POTLIB2Math Catalogue Id: AEQJ_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AEQJ_v1_0; POTLIB2Math; 10.1016/j.cpc.2013.08.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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