Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 12, Pages 5397-5404Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct5008313
Keywords
-
Funding
- German Excellence Initiative through the Free Floater Research Group Program of the University of Gottingen
- International Research Training Group [1422]
Ask authors/readers for more resources
The accurate calculation of activation barriers is fundamental for the modeling of reaction pathways. However, the computational cost of describing electronic correlation at metal sites can be a deterrent. A possible solution to this problem is the use of hybrid QM/QM approaches, which combine different levels of theory in a single calculation. In this way, the metal and its direct vicinity can be treated, for example, with a coupled cluster method, with the remaining system at the MP2 level. We present calculations on two selected molybdenum complexes modeling the active sites of sulfite oxidase and dimethyl sulfoxide reductase. Use is made of the LMOMO scheme, a hybrid QM/QM model that enables the partition of the system directly at the orbital level, thus avoiding the use of model systems. The results show that even when the high-level calculations are restricted to the orbitals directly located at the metal atom, most of the electronic correlation effects are captured.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available