Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
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Full Citation
K. D. Vogiatzis, G. Li Manni, S. J. Stoneburner, D. Ma, and L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput., 2015, 11, 3010–3021. DOI: 10.1021/acs.jctc.5b00191