TY  - CHAP
AU  - Daul, C.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/296
AB  - Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.
T2  - Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
T1  - Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
SP  - 7
EP  - 34
DO  - 10.1002/9781118898277.ch2
ER  - 

@inbook{
author = "Daul, C. and Zlatar, Matija and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2015",
abstract = "Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.",
journal = "Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity",
booktitle = "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States",
pages = "7-34",
doi = "10.1002/9781118898277.ch2"
}

Daul, C., Zlatar, M., Gruden-Pavlović, M.,& Swart, M.. (2015). Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, 7-34.
https://doi.org/10.1002/9781118898277.ch2

Daul C, Zlatar M, Gruden-Pavlović M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity. 2015;:7-34.
doi:10.1002/9781118898277.ch2 .

Daul, C., Zlatar, Matija, Gruden-Pavlović, Maja, Swart, Marcel, "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States" in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (2015):7-34,
https://doi.org/10.1002/9781118898277.ch2 . .