DOE OSTI · 2577430
Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF
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Liao, Can, Hoyer, Chad, Banerjee Ghosh, Rahoul, Jenkins, Andrew (ORCID:0000000210145225), Knecht, Stefan (ORCID:0000000198182372), Frisch, Michael, Li, Xiaosong (ORCID:0000000173416240). 2024-03-15. Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF. https://doi.org/10.1021/acs.jpca.3c08031
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