POTLIB 2001: A potential energy surface library for chemical systems

Ronald J. Duchovic, Yuri L. Volobuev, Gillian C. Lynch, Donald G. Truhlar, Thomas C. Allison, Albert F. Wagner, Bruce C. Garrett, Jose C. Corchado

Research output: Contribution to journalArticle

41 Scopus citations

Abstract

POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77 and can be used to determine the Born-Oppenheimer potential energy of chemical systems as a function of the internal coordinates. The accompanying test data allow users to verify local implementations of this library. Finally, the utility programs permit use of this library in conjunction with a variety of chemical dynamics and chemical kinetics computer codes. Interface routines are provided for the POLYRATE and ABCRATE program packages of Truhlar and co-workers, the VENUS96 program package of Hase and co-workers, and the VARIFLEX program package of Klippenstein and co-workers; the routines in this library can also be used in conjunction with the DYNASOL program package of Zhang and co-workers. This article describes the library and the utility programs and outlines the systematic conventions used for interfaces in the computer programs contained in the library. Adherence to these conventions will allow future PESs to be compatible with this library.

Original languageEnglish (US)
Pages (from-to)169-187
Number of pages19
JournalComputer Physics Communications
Volume144
Issue number2
DOIs
StatePublished - Apr 1 2002

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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    Duchovic, R. J., Volobuev, Y. L., Lynch, G. C., Truhlar, D. G., Allison, T. C., Wagner, A. F., Garrett, B. C., & Corchado, J. C. (2002). POTLIB 2001: A potential energy surface library for chemical systems. Computer Physics Communications, 144(2), 169-187. https://doi.org/10.1016/S0010-4655(01)00437-4