Towards quantifying the role of exact exchange in predictions of transition metal complex properties
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the most widely employed functionals is relatively narrow, we c...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2016
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| Online Access: | http://hdl.handle.net/1721.1/101202 https://orcid.org/0000-0001-9342-0191 |