Correlation consistent basis sets and effective core potentials should be included?

[mahoffma]

I’d like to note that aug-cc-pV(n+d)Z (which are necessary for proper basis-set convergence for second-row main group elements) don’t appear to be listed in the Q-Chem library or manual. Also, I’ve noticed that the ECPs associated with aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP for the heavier elements are not listed by default. While it’s only slightly a bit more of a hassle to pull these from basis set exchange, it would be very nice if these were included by default considering how widely used they are…GAMESS (for example) doesn’t even let you use the old aug-cc-pVnZ basis sets for the second row atoms due to their erroneous convergence properties

[jherbert]

The cc-pV(n+d)Z basis sets was addressed here,

aug-cc-pV(n+d)Z basis sets

Based on reading through the manual and testing some basic input files, it seems that the aug-cc-pV(n+d)Z basis sets (n = D, T, Q, and 5) are not available as built-in basis sets for Q-Chem (for reference, I am referring to the basis sets introduced in the Dunning Paper: J. Chem. Phys. 114, 9244 (2001); https://doi.org/10.1063/1.1367373). Am I missing any details, or can I only use these basis sets by specifying them manually in the $basis section, along with the following keywords?: $rem BAS…

They aren’t available by keyword but can certainly be included with BASIS=GEN (using a $basis input section). The same goes for ECPs - you can get the relevant info for a $ecp section from the Basis Set Exchange, in Q-Chem format, then use ECP = GEN. Q-Chem’s general philosophy is not to turn off method and basis-set combinations.