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 ZORA relativistic approach: [87]
- For details regarding the (near linear scaling and
parallelized) implementation,
please check Refs.[71,88]
