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Manuscript Title: POTLIB 2001: a potential energy surface library for chemical systems.
Authors: R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, J.C. Corchado
Program title: POTLIB 2001 - version 1.0
Catalogue identifier: ADPJ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 144(2002)169
Programming language: Fortran.
Computer: IBM RS/6000, SGI Origin 2000, Sun, Intel-based PC (Linux).
Operating system: AIX 4.3, IRIX 6.5, SunOS 5.6, Linux 2.4.2.
RAM: 32M words
Word size: 64
Peripherals: disc.
Keywords: Potential energy hypersurfaces, Potential functions, Interaction energy, Chemical reactions, Inelastic scattering, Molecular physics.
Classification: 16.8.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 19/12/03 See below

Nature of problem:
Within the Born-Oppenheimer approximation, the electronically adiabatic interactions of atoms and molecules can be represented by a potential energy surface (PES) that depends on the geometry of the reacting species. An electronically non-adiabatic system can be approximately described by a diabatic potential energy matrix (PEM) that also depends on molecular geometry. The library contains computer implementations of PESs and PEMs for reactive and non-reactive systems.

Solution method:
The user can incorporate a PES from the library into a chemical dynamics or chemical kinetics computer code and use the PES to calculate the potential energy and (possibly) the derivatives of the energy with respect to coordinates for selected geometries of the system.

Restrictions:
There are 78 potentials functions for body three-systems, 2 for four-body systems, and 11 for systems with five or more atoms.

Unusual features:
The library utilizes a standard calling protocol and COMMON block structure for exchanging information among the subroutines constituting a specific PES subprogram in the library.

Running time:
This depends on the number of distinct geometries for which the potential energy is calculated and on the complexity of the chemical system studied.

CORRECTION SUMMARY
Manuscript Title: POTLIB 2001: a potential energy surface library for chemical systems.
Authors: R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, J.C. Corchado
Program title: 000A CORRECTION 19/12/03
Catalogue identifier: ADPJ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 156(2004)319
Classification: 16.8.