A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules

Published: 2 October 2019| Version 1 | DOI: 10.17632/8wdv87gt5x.1
Contributors:
C.M.R. Rocha, A.J.C. Varandas

Description

A general program to fit global potential energy surfaces of ABC, AB2, and A3 triatomic molecules to ab initio points is reported. It is based on the Combined-Hyperbolic-Inverse-Power-Representation (CHIPR) method. The final form describes all dissociating fragments, long-range and valence interactions, while warranting the system permutational symmetry. The code yields as output a Fortran 90 subroutine that readily evaluates the potential and gradient at any arbitrary geometry.

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Categories

Computational Physics, Potential Energy Surface

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