In this talk we will discuss how real-space numerical representations can be used to overcome the shortcomings of the traditional Gaussian AO numerical technology for the electronic structure computations of heavy elements. As recently demonstrated by some of us, efficient real-space solvers can be developed for treatment of single-particle (Dirac-Fock) and many-body (MBPT) electronic structure with controlled precision. We will discuss our initial efforts to extend these efforts to general MCSCF and correlated methods for heavy elements.

Efficient real-space representations for the electronic structure of heavy elements

ACS Spring 2022

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