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FACCTs
faccts.de
did:plc:e6ses5okejrwl6b4nwg565v2
#CASSCF and (TD-)DFT are well-established components of #ORCA's method portfolio. Check out the new paper by Krewald et al., who use both for tuning the photoreactivity of Fe(III)-azido complexes.
https://doi.org/10.1002/cptc.202500298
CASSCF in ORCA: https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/CASSCF.html#sec-modelchemistries-casscf
#ORCAqc #CompChem #QuantumChem
2025-12-09T10:42:07.830Z