Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements.
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized in Dirac-Hartree-Fock calculations for the 4s, 5s, 6s, and 7s elements: K, Ca, Rb, Sr, Cs, Ba, Fr, and Ra. The basis sets include SCF exponents for the occupied spinors and for the np shell, exponents of correlating and polarizing functions for the (n - 1) shell and correlating functions for the (n - 2) shell. For the group 2 elements, correlating functions are given for the ns and np shells, whereas for the group 1 elements, functions for polarization of the ns shell are provided. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets by addition of primitives to the SCF occupied functions.
Dyall
Kenneth G
KG
Schrödinger, Inc., 101 SW Main Street Suite 1300, Portland, Oregon 97204, USA. dyall@schrodinger.com