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
Browse the library
Search and download from the POTLIB-online library.
Review the standard interfaces
The potential energy routines contained in POTLIB-online use a consistent set of general and well-defined standard interfaces.
Updates and additions log
Information about updates to specific potential energy routines as well as updates to the webpage in general.
Utilities
A collection of useful routines.
Links to other collections of potential energy surfaces
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 250 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 - 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 - 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.Note: The URL for any of the mirror sites 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. Or just submit your potential file to either or both of them: Ron Duchovic <duchovic@hilbert.ipfw.edu>, Ahren Jasper <jasper@comp.chem.umn.edu>. Any of the coauthors of POTLIB-online would be happy to answer questions or assistance; the library is offered as a free service to the chemical dynamics community.POTLIB-2001:
The original POTLIB-2001 library is available from the CPC Program Library and at the URL users.ipfw.edu/DUCHOVIC/POTLIB2001. 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), 156, 319-322(E) (2004).