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  Correlated wavefunction methods in bioinorganic chemistry

Neese, F., Liakos, D. G., & Ye, S. (2011). Correlated wavefunction methods in bioinorganic chemistry. Journal of Biological Inorganic Chemistry, 16(8), 821-829. doi:10.1007/s00775-011-0787-6.

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 Creators:
Neese, Frank1, Author              
Liakos, Dimitios G.1, Author
Ye, Shengfa1, Author              
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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Free keywords: Ab initio calculations; Transition metals; Coupled-cluster theory; Multireference correlation methods
 Abstract: In this commentary the challenges faced in the application of wavefunction-based ab initio methods to (open-shell) transition metal complexes of (bio)inorganic interest are briefly touched on. Both single-reference and multireference methods are covered. It is stressed that the generation and nature of the reference wavefunction is a subject of major importance. How erroneous results can be easily obtained even with coupled-cluster theory is illustrated through the example of the septet–quintet separation in iron(IV)–oxo complexes. Second, the interplay between relativistic and correlation effects is important. This is demonstrated with coupled-cluster calculations on models for dinuclear copper active sites, where relativity has a major influence on the relative stabilities of the bis(μ-oxo) and side-on peroxo species.

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Language(s): eng - English
 Dates: 2011-04-192011-05-052011-08-01
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s00775-011-0787-6
 Degree: -

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Title: Journal of Biological Inorganic Chemistry
  Abbreviation : J. Biol. Inorg. Chem.
Source Genre: Journal
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Publ. Info: Berlin : Springer
Pages: - Volume / Issue: 16 (8) Sequence Number: - Start / End Page: 821 - 829 Identifier: ISSN: 0949-8257
CoNE: https://pure.mpg.de/cone/journals/resource/954925573943