POTLIB-online

R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, A. W. Jasper, D. G. Truhlar,
T. C. Allison, A. F. Wagner, B. C. Garrett, J. Espinosa-García, and J. C. Corchado

Abstract:

POTLIB-online is a library of global and semiglobal potential energy surface subprograms for calculating Born-Oppenheimer energies as a function of nuclear geometry. The library currently features more than 100 potential energy routines for a wide range of chemical systems. The goal of the POTLIB project is to facilitate chemical dynamics research by collecting and disseminatng a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. The protocols for potential surface interfaces in the POTLIB library are explained in the POTLIB-2001 reference in Computer Physics Communications (see below).

Mirrors:

POTLIB-online is or will be available in identical versions at five mirror sites. The status of these sites is as follows:

Argonne National Laboratory - Available soon
          Principal Investigator and Sitemaster: Al Wagner

Indiana University Purdue University Fort Wayne - Up and running now at http://users.ipfw.edu/duchovic/potliblinked/
          Principal Investigator and Sitemaster: Ron Duchovic

Pacific Northwest National Laboratory - Available soon
          Principal Investigator and Sitemaster: Bruce Garrett

Universidad de Extremadura - Available soon
          Principal Investigator and Sitemaster: Joaquin Espinosa-García

University of Minnesota - Up and running now at http://comp.chem.umn.edu/potlib/
          Principal Investigator: Don Truhlar    Sitemaster: Ahren Jasper

Distribution policy:

There is no charge or license fee for downloading a potential energy routine from POTLIB-online. Users are asked agree to the following terms:

1. If a potential routine from POTLIB-online is used for published work, the publication should give the original reference for the potential that is given at the top of the downloaded files.

2. If a potential routine from POTLIB-online is used for published work, the publication should give a reference to the POTLIB library

R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, A. W. Jasper, D. G. Truhlar, T. C. Allison, A. F. Wagner, B. C. Garrett, J. Espinosa-García, and J. C. Corchado, POTLIB-online, http://comp.chem.umn.edu/potlib.
When more than one distribution site is up, any of the URLs may be substituted for the one given in the example.

Contributions to POTLIB-online:

POTLIB-online welcomes additional potential energy routines. Although it is encouraged that the contributed routines conform to one of the standard interfaces, it is not necessary to use those protocols. Please contact Ron Duchovic or Ahren Jasper for more information.

From this page you can:

Browse and/or download from a list of available potential energy surfaces
Review the standard interfaces
View the POTLIB-online updates and additions log

POTLIB-2001:

The original POTLIB-2001 library is available from the CPC Program Library. POTLIB-online builds on that start. The reference is:

R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, D. G. Truhlar, T. C. Allison, A. F. Wagner, B. C. Garrett, and J. C. Corchado, "POTLIB: A Potential Energy Surface Library for Chemical Systems", Computer Physics Communications 144, 169-187 (2002).

This page was last updated June 7, 2002 by Ahren Jasper.