Global fit of ab initio potential energy surfaces I. Triatomic systems

Published: 1 February 1998| Version 1 | DOI: 10.17632/tc4gzz6brk.1
Alfredo Aguado, César Tablero, Miguel Paniagua


Abstract Global potential energy surface (PES) for molecular systems which fit ab initio data can be obtained preserving the accuracy of the ab initio points. The global fitting technique is based in a procedure for triatomic systems including the functional form previously proposed by the authors. The global fit obtained maintains all the symmetry properties of the system including the permutational symmetry and fulfills the stringent criteria needed for molecular dynamical calculations. The program ... Title of program: GFIT3C Catalogue Id: ADHK_v1_0 Nature of problem Given a set of ab initio points of a molecular system with N atoms, the problem is to obtain a gloabal analytic (3N - 6)-dimensional representation of the corresponding adiabatic potential having all the symmetry properties of the system and satisfying the stringent criteria [1] needed in molecular dynamical calculations. In particular, in the part I of this series we deal with triatomic systems and three- dimensional (3D) representations. Parts II and III of this series of papers will be concer ... Versions of this program held in the CPC repository in Mendeley Data ADHK_v1_0; GFIT3C; 10.1016/S0010-4655(97)00135-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics