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

DOI10.1007/s10910-013-0230-zzbMath1278.92053OpenAlexW2063234448WikidataQ59303446 ScholiaQ59303446MaRDI QIDQ395285

Dariusz Szczepanik, Janusz Mrozek

Publication date: 29 January 2014

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

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)

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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