SARC all-electron scalar relativistic basis sets

Design philosophy

DKH2-ZORA radial distribution differences

Exponents are derived from relatively simple rules, using radial expectation values from accurate atomic calculations as generator quantities. The SARC basis sets are more flexible than non-relativistic basis sets in the core region and hence better adapted to relativistic Hamiltonians. Polarization function sets are available for DFT and (for some elements) also for correlated wave function methods. Contraction coefficients are optimized separately for the DKH2 and ZORA Hamiltonians. This is necessary because the two Hamiltonians behave differently close to the nucleus, e.g. the ZORA potential is more attractive, producing tighter core orbitals. A useful overview of basis sets for heavy elements can be found here.

Typical applications

Development status

Currently the SARC basis sets cover the third-row transition metals (5d series, Hf–Hg, JCTC, 2008, 4, 908 and JCTC, 2008, 4, 1449), the lanthanides (4f series, La–Lu, JCTC, 2009, 5, 2229), the actinides (5f series, Ac–Lr, JCTC, 2011, 7, 677), and the 6p elements (Tl–Rn, TCA, 2012, 131, 1292). Further development focuses on extensions to 4d and 5p elements, as well as on adaptation of the core region for finite-nucleus calculations and optimizations for prediction of core properties.

Download SARC basis sets

Select the desired Hamiltonian and click on an element to obtain the corresponding basis set (in ORCA input format).

Periodic Table

Additional downloads: