Global fit of ab initio potential energy surfaces: II.1. Tetraatomic systems ABCD

Published: 1 February 2001| Version 1 | DOI: 10.17632/vvs6mzkhxh.1
Alfredo Aguado, César Tablero, Miguel Paniagua


Abstract Global potential energy surfaces (GPES) for general tetraatomic 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 tetraatomic systems including the functional form previously proposed by the authors. The global fit obtained fulfills the stringent criteria needed for molecular dynamical calculations. The program writes out as output file a Fortran-77 program in a form such that th... Title of program: GFIT4C Catalogue Id: ADNB_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 global 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 the part I of this series we have dealt with triatomic systems and three-dimensional (3D) representations. In the present part II.1 of this series we treat the ABCD class of ... Versions of this program held in the CPC repository in Mendeley Data ADNB_v1_0; GFIT4C; 10.1016/S0010-4655(00)00181-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics