Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases

DOI10.1007/s10910-011-9921-5zbMath1244.92068OpenAlexW2162692430WikidataQ62511148 ScholiaQ62511148MaRDI QIDQ427415

Ramon Carbó-Dorca

Publication date: 13 June 2012

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

Full work available at URL: https://doi.org/10.1007/s10910-011-9921-5

zbMATH Keywords

quantum chemistryquantum similarityLCAO MO theoryfunction basis setsLöwdin transformationmetric overlap matricesprojected spacesreciprocal spacessymmetric overlap transformations

Mathematics Subject Classification ID

Chemistry (92E99) Molecular physics (81V55)

Related Items (3)

An isometric representation problem in quantum multimolecular polyhedra and similarity ⋮ Natural vector spaces (inward power and Minkowski norm of a natural vector, natural Boolean hypercubes) and a Fermat's last theorem conjecture ⋮ Average energy and quantum similarity of a time dependent quantum system subject to Pöschl-Teller potential

Cites Work

• Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
• Scaled Euclidean distances: a general dissimilarity index with a suitably defined geometrical foundation
• A quantum similarity matrix (QSM) Aufbau procedure
• On quantum molecular similarity measures (QMSM) and indices (QMSI)
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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