Convergence of the electronic density for a target region in cluster models of a \(\mathrm{NH}_3\) molecular crystal

DOI10.1007/s10910-022-01351-wOpenAlexW4225165338MaRDI QIDQ2688446

Ida-Marie Høyvik, Anders Hutcheson

Publication date: 3 March 2023

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

Full work available at URL: https://doi.org/10.1007/s10910-022-01351-w

zbMATH Keywords

electronic densityHartree-Fockcluster modelmolecular crystalcoupled clusterlocal propertieslocal orbitals

Mathematics Subject Classification ID

Quantum theory (81-XX)

Uses Software

• Dalton

Cites Work

• An Iterative Method for the Determination of the Square Root of a Positive Definite Matrix
• Localized Atomic and Molecular Orbitals

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