A fitting program for potential energy surfaces of bent triatomic molecules

Published: 1 January 1992| Version 1 | DOI: 10.17632/rbwtvm7mbb.1
D.J. Searles, E.I. von Nagy-Felsobuki


Abstract A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Padé approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of ... Title of program: Fit-PowPad Catalogue Id: ACBU_v1_0 Nature of problem Electronic ab initio calculations can yield discrete potential energy surfaces for triatomic molecules. In order to solve the nuclear Schrodinger equation and so obtain information on the molecular dynamics of these molecules it is necessary to develop an analytical represent- ation of the discrete surface. We therefore present a Fortran program for least squares fitting of discrete electronic points to power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and expotential variants) as well ... Versions of this program held in the CPC repository in Mendeley Data ACBU_v1_0; Fit-PowPad; 10.1016/0010-4655(92)90057-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics