Fenske–Hall method

In computational chemistry, the Fenske–Hall method is a molecular orbital method usually applied to inorganic compounds. This method was developed in Richard F. Fenske's research group at the University of Wisconsin. The method is named after Fenske and Michael B. Hall, who co-authored the last paper[1] in its development.[2]

The Fenske–Hall method is derived from Roothaan equations. It is ab initio in the sense that it does not make use of parameters from experimental data (see semi-empirical quantum chemistry method). Electronic exchange is considered, but electron correlation is not. It is able to predict the shapes of molecular orbitals and their energies that are similar to the more rigorous analysis by density functional theory (DFT), but using less computational resources. As a result some consider the Fenske–Hall method an approximation to DFT.[2]

Fenske-Hall calculations may be performed by Jimp 2.[3]

References

  1. ↑ Michael B. Hall; Richard F. Fenske (1972). "Electronic structure and bonding in methyl- and perfluoromethyl(pentacarbonyl)manganese". Inorg. Chem. 11 (4): 768–775. doi:10.1021/ic50110a022.
  2. 1 2 Charles Edwin Webster; Michael B. Hall (2005). "Chapter 40. Forty years of Fenske-Hall molecular orbital theory". Theory and Applications of Computational Chemistry: The First Forty Years. pp. 1143–1165. doi:10.1016/B978-044451719-7/50083-4. ISBN 978-0-444-51719-7.
  3. ↑ "Jimp 2". Texas A&M University.
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