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8.16 A Brief Guide to Q-Chem’s Built-In ECPs

8.16.9 The Karlsruhe “def2” ECP at a Glance

(December 20, 2021)

For elements Rb–Rn, all the Karlsruhe “def2” basis sets are paired with a common set of ECPs. 1187 Weigend F., Ahlrichs R.
Phys. Chem. Chem. Phys.
(2005), 7, pp. 3297.
It is briefly summarized in the table below (the number of valence basis functions depend on the basis set in use, so it is not presented):

Element Core Max Projector
H–Kr none none
Rb–Xe [Ar]+3d D
Cs–La [Kr]+4d D
Hf–Rn [Kr]+4d+4f D
Table 8.18: Supported elements for the def2 ECP.