Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion

DOI10.1007/S10910-013-0230-ZMaRDI QIDQ395285zbMATH OpenOpenAlexWikidataFDO

Authors Dariusz Szczepanik, Janusz Mrozek

Publication date 29 January 2014

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1007/s10910-013-0230-z

zbMATH Keywords

minimal basis setmolecule-intrinsic orbitalspartial atomic charges

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• Basis set dependence of molecular information channels and their entropic bond descriptors
• Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond

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