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Title: LB209_CASSCF-NEVPT2
Authors: Nesterov, Dmytro
Issue Date: 23-Jul-2026
Publisher: Barcelona Supercomputing Center
Abstract: CAS(9,12) calculation with SC-NEVPT2 correction involving 5 3d Fe orbitals, 5 4d Fe orbitals (double shell) and 2 sigma-bonding ligand counterpart orbitals. Atomic coordinates are from the LB209_DFT-OPT-Hydrogens calculation.
URI: https://iochem-bd.bsc.es/browse/handle/100/501209
Appears in Collections:LB209 - DOI: 10.19061/iochem-bd-6-687

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