POTLIB 2001: A potential energy surface library for chemical systems

Abstract
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...

Title of program: POTLIB 2001 - version 1.0
Catalogue Id: ADPJ_v1_0

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) ...

CORRECTION SUMMARY:
Vol:Year:Page 156:2004:319
"000A CORRECTION 19/12/03"
"POTLIB 2001: a potential energy surface library for chemical systems."
R.J. Duchovic; Y.L. Volobuev; G.C. Lynch; D.G. Truhlar; T.C. Allison; A.F. Wagner; B.C. Garrett; J.C. Corchado

Note: correction instructions are contained in source code

Versions of this program held in the CPC repository in Mendeley Data
ADPJ_v1_0; POTLIB 2001 - version 1.0; 10.1016/S0010-4655(01)00437-4

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)