Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory
A new, non-empirical, Density Functional Theory (DFT) based Ligand Field (LF) model is proposed. The calculation involves two steps: (i) an Average Of Configuration (AOC), with equal occupation of the d- or f-orbitals is carried out, (ii) with these orbitals kept frozen, the energies of al...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2004-05-01
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| Series: | CHIMIA |
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| Online Access: | https://chimia.ch/chimia/article/view/3852 |