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Applications of the Excitation feature in ADF
It may be useful to consult the following (early)
applications of the Excitation feature in ADF:
- For excitation energies based on exact XC potentials: [82]
- Calculations on Free Base Porphin: [83]; calculations on
metal-porphyrins:
a series of papers by Rosa, Ricciardi, Baerends, e.g.
[84,85].
- Calculations on MnO4-, Ni(CO)4 and Mn2(CO)10: [86]
- Calculations on M(CO)5 (M=Cr, Mo, W),
using the scalar ZORA relativistic approach: [87]
- Excitation energies of open-shell molecules:
[154,157]
- Calculations on [PtCl4]2-, [PtCl4]2-, and [PtCl4]2-,
using the ZORA relativistic approach including spin-orbit coupling: [183]
- For details regarding the (near linear scaling and parallelized) implementation,
please check
Refs.[71,88]
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