LFDFT—A Practical Tool for Coordination Chemistry
The electronic structure of coordination compounds with lanthanide ions is studied by means of density functional theory (DFT) calculations. This work deals with the electronic structure and properties of open-shell systems based on the calculation of multiplet structure and ligand-field interaction...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-05-01
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| Series: | Computation |
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| Online Access: | https://www.mdpi.com/2079-3197/10/5/70 |