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.

 

Authors

 

Ronald J. Duchovic, Indiana University Purdue University Fort Wayne

Yuri L. Volobuev, University of Minnesota

Gillian C. Lynch, University of Minnesota

Donald G. Truhlar, University of Minnesota

Thomas C. Allison, National Institute of Standards and Technology

Albert F. Wagner, Argonne National Laboratory

Bruce C. Garrett, Pacific Northwest National Laboratory

Jose C. Corchado, Universidad de Extremadura

Joaquin Espinosa-Garcia, Universidad de Extremadura

Ahren W. Jasper, University of Minnesota

 

A correction to the venus subdirectory in the Applications directory was made on July 15, 2002. The changes are to the README file, the venus_mod.f file, and the venuspotlib_3.f file. The changes to the two Fortran files correct a recently discovered bug.

 

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An expanded version of the library is called POTLIB-online.

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