A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules

Published: 18 September 2020| Version 2 | DOI: 10.17632/8wdv87gt5x.2


A general program to fit global adiabatic potential energy surfaces of up to tetratomic molecules to ab initio points and available spectroscopic data for simple diatomics is reported. It is based on the Combined-Hyperbolic-Inverse-Power-Representation (CHIPR) method. The final form describes all dissociating fragments and long-range/valence interactions, while obeying the system permutational symmetry. The code yields as output a Fortran 90 subroutine that readily evaluates the potential and gradient at any arbitrary geometry.



Computational Physics, Potential Energy Surface