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

40 Citations (Scopus)

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
Externally publishedYes

Fingerprint

Potential energy surfaces
potential energy
Utility programs
Interfaces (computer)
computer programs
Computer program listings
Chemical potential
Potential energy
Reaction kinetics
User interfaces
reaction kinetics
kinetics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Hardware and Architecture

Cite this

Duchovic, R. J., Volobuev, Y. L., Lynch, G. C., Truhlar, D. G., Allison, T. C., Wagner, A. F., ... 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

POTLIB 2001 : A potential energy surface library for chemical systems. / Duchovic, Ronald J.; Volobuev, Yuri L.; Lynch, Gillian C.; Truhlar, Donald G.; Allison, Thomas C.; Wagner, Albert F.; Garrett, Bruce C.; Corchado, Jose C.

In: Computer Physics Communications, Vol. 144, No. 2, 01.04.2002, p. 169-187.

Research output: Contribution to journalArticle

Duchovic, RJ, Volobuev, YL, Lynch, GC, Truhlar, DG, Allison, TC, Wagner, AF, Garrett, BC & Corchado, JC 2002, 'POTLIB 2001: A potential energy surface library for chemical systems', Computer Physics Communications, vol. 144, no. 2, pp. 169-187. https://doi.org/10.1016/S0010-4655(01)00437-4
Duchovic RJ, Volobuev YL, Lynch GC, Truhlar DG, Allison TC, Wagner AF et al. POTLIB 2001: A potential energy surface library for chemical systems. Computer Physics Communications. 2002 Apr 1;144(2):169-187. https://doi.org/10.1016/S0010-4655(01)00437-4
Duchovic, Ronald J. ; Volobuev, Yuri L. ; Lynch, Gillian C. ; Truhlar, Donald G. ; Allison, Thomas C. ; Wagner, Albert F. ; Garrett, Bruce C. ; Corchado, Jose C. / POTLIB 2001 : A potential energy surface library for chemical systems. In: Computer Physics Communications. 2002 ; Vol. 144, No. 2. pp. 169-187.
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