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.
Phase- less auxiliary-field quantum monte carlo on graphical processing units.Journal of chemical theory and computation, 14(8):4109–4121, 2018
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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.