A fitting program for potential energy surfaces of bent triatomic molecules

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)