A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital–valence bond method

DOI10.1107/S2053273317005903zbMath1444.78003OpenAlexW2613559503WikidataQ38702961 ScholiaQ38702961MaRDI QIDQ5127346

Alessandro Genoni

Publication date: 22 October 2020

Published in: Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1107/s2053273317005903

zbMATH Keywords

resonance structuresextremely localized molecular orbitalsvalence-bond methodX-ray constrained wavefunction approach

Mathematics Subject Classification ID

Diffraction, scattering (78A45)

Cites Work

• Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
• The electronic structure of conjugated systems. VI

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