A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules
DOI10.1016/J.CPC.2020.107556zbMATH Open1523.81215OpenAlexW3081490607MaRDI QIDQ6041003FDOQ6041003
Authors: C. M. R. Rocha, A. J. C. Varandas 
Publication date: 25 May 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107556
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Cites Work
- Minimizing multimodal functions of continuous variables with the “simulated annealing” algorithm—Corrigenda for this article is available here
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- The calculation of potential-energy curves from band-spectroscopic data
- Global fit of ab initio potential energy surfaces. I: Triatomic systems
- 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 \(ABC_2\)
- Construction of potential curves for diatomic molecular states by the IPA method
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- Title not available (Why is that?)
Cited In (8)
- A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a \(^3 \Sigma\) state and a closed-shell molecule
- POTLIB 2001: A potential energy surface library for chemical systems
- An application of the dynamical Lie algebraic method to potential energy surface of the stable linear asymmetric tetratomic 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 \(ABC_2\)
- Global fit of ab initio potential energy surfaces. I: Triatomic systems
- Symmetry-adapted polynomial basis for global potential energy surfaces-applications to \(XY_{4}\) molecules
- M-CHIPR: a Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach
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