Basis sets

The TZ2P+ basis set is now available also for the lanthanides (Z=57-70), only in the ZORA directory. These basis sets are nearly identical to ZORA/TZ2P except for a better description of the f-space (4 f-functions instead of 3).

Augmented basis sets are available, for use in time-dependent density functional calculations. These are augmented SZ, DZ, DZP, TZP, TZ2P non-relativistic basis sets for H-Kr. They are named ASZ, ADZ, ADZP, ATZP, and ATZ2P, respectively. They are devised by Prof. Del Chong for use in TDDFT calculations, especially for the reasonable accurate calculation of excitation energies, with a relatively small basis set.