CaB6 and YbB6 hexaborides (CASSCF/MRCI)
Orca input files for CaB6 and YbB6 on CASSCF/MRCI level of theory.
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-146
This dataset derived results are published in:
Manuscript title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem
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