Fenske–Hall method

The Fenske–Hall method is a <a href="/facts/Molecular_orbital/0dP30jaa">molecular orbital</a> method in <a href="/facts/Computational_chemistry/KyuCgRV3">computational chemistry</a>, usually applied to <a href="/facts/Inorganic_compounds/TfFfzxSz">inorganic compounds</a>. This method was developed in <a href="/facts/Richard_F._Fenske/fp1AWCf7">Richard F. Fenske</a>'s research group at the <a href="/facts/University_of_Wisconsin%E2%80%93Madison/Rfj54YvS">University of Wisconsin</a>. The method is named after Fenske and <a href="/facts/Michael_B._Hall/cKL3dfKC">Michael B. Hall</a>, who co-authored the last paper in its development.
The Fenske–Hall method is derived from <a href="/facts/Roothaan_equations/RLDmxFfC">Roothaan equations</a>. It is ab initio in the sense that it does not make use of parameters from experimental data (see <a href="/facts/Semi-empirical_quantum_chemistry_method/EodfybQ1">semi-empirical quantum chemistry method</a>). <a href="/facts/Electronic_exchange/orogl7qP">Electronic exchange</a> is considered, but <a href="/facts/Electron_correlation/1XpBFce2">electron correlation</a> is not. It is able to predict the shapes of molecular orbitals and their energies that are similar to the more rigorous analysis by <a href="/facts/Density_functional_theory/wwz4Gqdg">density functional theory</a> (DFT), but using less computational resources. As a result, some consider the Fenske–Hall method an approximation to DFT.
Fenske-Hall calculations may be performed by Jimp 2.

Fenske–Hall method open-in-new

Fenske–Hall method