POTLIB

An Online Library of Potential Energy Surfaces

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

BROWSE POTENTIALS
Search and download from the POTLIB online library

STANDARD INTERFACES
Review POTLIB's general and well-defined standard interfaces

UTILITIES
A collection of useful routines

RECENT UPDATES
Information about new potential routines and updates to existing routines



Other online collections of potential energy surfaces

  • Schatz group, Northwestern University

  • Universita di Perugia

  • Tennyson group, University College London

  • Sathyamurthy group, Indian Institute of Technology


  • About

    POTLIB is an online library of global and semiglobal potential energy surface subprograms for calculating Born-Oppenheimer energies as a function of nuclear geometry. The library currently features nearly 300 potential energy routines for a wide range of chemical systems. Our goal is to facilitate chemical dynamics research by collecting and disseminating 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.

    Distribution policy

    Potential energy routines may be freely downloaded and used. If a potential routine is used for published work, users are asked agree to the following terms:

    1. The publication should give the original reference for the potential that is shown in downloaded files.

    2. The publication should reference the online 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, http://comp.chem.umn.edu/potlib.

    Contributions to POTLIB

    POTLIB welcomes contributed potential energy subroutines. Please submit your routines to Ron Duchovic (duchovic@hilbert.ipfw.edu) or Ahren Jasper (ajasper@sandia.gov).

    Although it is encouraged that the contributed routines conform to one of the standard interfaces, it is not necessary.

    POTLIB-2001

    POTLIB builds on the POTLIB-2001 library, originally published in the CPC Program Library:
    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).
    The POTLIB-2001 library is hosted online by Ron Duchovic at Indiana University-Purdue University Fort Wayne at the URL users.ipfw.edu/DUCHOVIC/POTLIB2001.