Global fit of ab initio potential energy surfaces. I: Triatomic systems

DOI10.1016/S0010-4655(97)00135-5zbMath0932.65128OpenAlexW4232382040MaRDI QIDQ1299664

Miguel Paniagua, Alfredo Aguado, César Tablero

Publication date: 2 March 2000

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(97)00135-5

zbMATH Keywords

potential energy surfacesmolecular dynamical calculationstriatomic systems

Mathematics Subject Classification ID

Dynamical systems in other branches of physics (quantum mechanics, general relativity, laser physics) (37N20) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Software, source code, etc. for problems pertaining to dynamical systems and ergodic theory (37-04)

Related Items (4)

A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules ⋮ A general code for fitting global potential energy surfaces via CHIPR method: triatomic molecules ⋮ Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems \(ABCD\) ⋮ Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems \(A_2B_2\) and \(ABC_2\)

Uses Software

• GFIT4C
• GFIT3C

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