Slide 16 of 17
Jaguar provides a full range of standard Gaussian basis sets, including f functions and effective core potential (ECP) basis sets. Basis functions are available for elements through Bi (atomic number 83).
Polarization functions and diffuse functions are also available.
Occasionally, it is important to modify the basis functions on one or more specific atoms, such as using diffuse functions to better describe anions. Jaguar allows you the flexibility to specify basis sets on an atom by atom level.
You can also perform counterpoise calculations with Jaguar, adding counterpoise atoms that have the usual basis functions for their elements, but include no nuclei or electrons.