POTLIB 2001: A potential energy surface library for chemical systems

Published: 1 April 2002| Version 1 | DOI: 10.17632/g6v4sw2b5s.1
Ronald J Duchovic, Yuri L Volobuev, Gillian C Lynch, Donald G Truhlar, Thomas C Allison, Albert F Wagner, Bruce C Garrett, Jose C Corchado


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)



Physical Chemistry, Molecular Physics, Computational Physics