Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to \(4f\) electrons

DOI10.1007/s10910-022-01356-5OpenAlexW4281255489WikidataQ114225647 ScholiaQ114225647MaRDI QIDQ2688450

Tetsuya Taketsugu, Yuta Oba, Tomoko Akama, Masato Kobayashi

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/s10910-022-01356-5

zbMATH Keywords

elongation methodfrozen \(4f\) core potential approximationlanthanide complexes

Mathematics Subject Classification ID

Chemistry (92Exx) Quantum theory (81-XX) Applications of quantum theory to specific physical systems (81Vxx)

Uses Software

• GAMESS
• MOLCAS

Cites Work

• Density Functional Theory in Quantum Chemistry
• Liquid Sloshing Dynamics
• Localized Atomic and Molecular Orbitals

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