Development of All-Electron Basis Sets

Applications of molecular quantum mechanics to systems involving elements heavier than Kr often require all electrons to be treated explicitly in order to obtain accurate energetics, to adequately account for relativistic effects, and to study properties that depend on a reliable representation of the electron and spin density near or at the nucleus. This leads to the requirement for high-quality all-electron basis sets that enable efficient calculations with the popular scalar relativistic Hamiltonians, such as the Zeroth Order Regular Approximation (ZORA), and the Douglas-Kroll-Hess (DKH) approach. We address this need with the development of the Segmented All-electron Relativistically Contracted (SARC) basis sets, which are optimized for the popular DKH2 and ZORA Hamiltonians. The SARC basis sets are flexible, computationally efficient, extensively benchmarked, and successfully used in hundreds of published studies.

Representative publications:

J. D. Rolfes, F. Neese, and D. A. Pantazis (2020) All-electron scalar relativistic basis sets for the elements Rb–Xe, J. Comput. Chem., 41, 1842-1849.
https://dx.doi.org/10.1002/JCC.26355

D. Aravena, F. Neese, and D. A. Pantazis (2016) Improved segmented all-electron relativistically contracted basis sets for the lanthanides, J. Chem. Theory Comput., 12, 1148-1156.
https://dx.doi.org/10.1021/acs.jctc.5b01048

D. A. Pantazis and F. Neese (2014) All-electron basis sets for heavy elements, WIREs Comput. Mol. Sci., 4, 363-374.
https://dx.doi.org/10.1002/wcms.1177

D.A. Pantazis and F. Neese (2012) All-electron scalar relativistic basis sets for the 6p elements, Theor. Chem. Acc., 131, 1292.
https://dx.doi.org/10.1007/s00214-012-1292-x

D. A. Pantazis and F. Neese (2011) All-electron scalar relativistic basis sets for the actinides, J. Chem. Theory Comput., 7, 677-684.
https://dx.doi.org/10.1021/ct100736b

D. A. Pantazis, X.-Y. Chen, C. R. Landis, and F. Neese (2008) All-electron scalar relativistic basis sets for third-row transition metal atoms, J. Chem. Theory Comput., 4, 908-919.
https://dx.doi.org/10.1021/ct800047t