Elvis
The aug-cc-pv?z-PP basis sets require ECPs
Have a look at the following input.
You might find more detailed information in the papers where the aug-cc-pv?z-PP basis sets were first published.
start au2
geometry
au 0 0 0
au 0 0 2
end
basis
* library aug-cc-pvdz-pp
end
ecp
* library stuttgart-koeln_mcdhf_rsc_ecp
end
task scf