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Correlated wavefunction methods in bioinorganic chemistry

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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.


Cite as: http://hdl.handle.net/21.11116/0000-0007-FF96-1
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.