#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 #ChemSky #QuantumChem

Hot off the press: “A Two-Level Preconditioner for the CASSCF Linear-Response Equations” by our scientific advisor Benjamin Helmich-Paris (MPI Kofo). Its already part of ORCA 6.1, check it out!

https://doi.org/10.1021/acs.jpca.5c04385

#ORCA #ORCAqc #CompChem #QuantumChem #TheoChem #CASSCF