All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.

@article{Pantazis2008AllElectronSR,
  title={All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.},
  author={D. A. Pantazis and X. Chen and C. Landis and F. Neese},
  journal={Journal of chemical theory and computation},
  year={2008},
  volume={4 6},
  pages={
          908-19
        }
}
A family of segmented all-electron relativistically contracted (SARC) basis sets for the elements Hf-Hg is constructed for use in conjunction with the Douglas-Kroll-Hess (DKH) and zeroth-order regular approximation (ZORA) scalar relativistic Hamiltonians. The SARC basis sets are loosely contracted and thus offer computational advantages compared to generally contracted relativistic basis sets, while their sufficiently small size allows them to be used in place of effective core potentials (ECPs… Expand
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