New challenges in quantum chemistry: quests for accurate calculations for large molecular systems

DOI10.1098/RSTA.2002.0993zbMath1057.81587OpenAlexW2140565130WikidataQ35153408 ScholiaQ35153408MaRDI QIDQ4661614

Keiji Morokuma

Publication date: 30 March 2005

Published in: Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1098/rsta.2002.0993

zbMATH Keywords

quantum chemistrylarge molecule systemsONIOM method

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (1)

Ab initioquantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory

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