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

CMR Rocha, AJC Varandas - Computer Physics Communications, 2020 - Elsevier
A general program to fit global potential energy surfaces of ABC, AB 2, and A 3 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. Program summary Program Title: CHIPR-3.0 Program …

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

CMR Rocha, AJC Varandas - Computer Physics Communications, 2021 - Elsevier
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 …
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