While variational 4-component methods can yield meV to sub-meV accuracy, the additional computational cost prevents their more widespread use in quantum chemistry. In addition to the cost, there are unique technical challenges that arise in solving the Dirac equation variationally. We report atomic studies with fully variational Dirac-Coulomb-Breit complete active space self-consistent field (DCB-CASSCF) and density matrix renormalization group (DCB-DMRGSCF) and focus on technical issues involving basis set choice and orbital optimizations.

Challenges for multiconfigurational methods in a relativistic 4-component framework

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