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

DOI: 10.1038/s42005-022-00979-z

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