Global fit of ab initio potential energy surfaces. I: Triatomic systems (Q1299664)

This paper gives a brief description of the program GFIT3C which computes potential energy surfaces for molecular systems that fit at initio data. The authors claim that his approach maintains all the symmetry properties of the system and fulfils some criteria needed for molecular dynamical calculations. In the section devoted to the basic theory the authors present the form of the potential energy function for triatomic systems that has been used in their calculations separating the terms corresponding to the short- and long-range potentials. Then the main details of the input file are given and the steps of a standard computation are outlined with the limitations on some free parameters, e.g. the authors claim that this program deals with a max. of 2000 ab initio points. Finally a Fortran-77 version of this program is available from: CPC Program Library, Queen's University of Belfast, N. Ireland.