Transcorrelated pseudopotential calculations yield ionization and excitation energies for Sc-Zn that are mostly within 1 kcal/mol of experiment using aug-cc-pVQZ, without complete basis set extrapolation.
Balabanov and Kirk A
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Transcorrelated Theory for Transition Metal Atoms
Transcorrelated pseudopotential calculations yield ionization and excitation energies for Sc-Zn that are mostly within 1 kcal/mol of experiment using aug-cc-pVQZ, without complete basis set extrapolation.