Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

Correlated wavefunction methods in bioinorganic chemistry

There are no MPG-Authors available
External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

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
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.