Adding Basis Sets from Basis Set Exchange (BSE)

TeraChem comes with a script that can retrieve basis sets and make the appropriate files for initial guess construction. For example:

$TeraChem/bin/BSEWebScraper aug-cc-pVTZ

which will download the aug-cc-pVTZ basis set from BSE (for all supported atoms), format these as a TeraChem-formatted basis set file called aug-cc-pVTZ placed in the $TeraChem/basis folder, and then run TeraChem for each atom to create an atomic guess that can be used for initial guess construction - in the file aug-cc-pVTZ.ao placed in the $TeraChem/basis folder. Note that you must have permission to write files in the $TeraChem/basis folder for this to work.

You can see what basis sets can be downloaded (and what atoms they support) at the Basis Set Exchange: https://www.basissetexchange.org

If a basis set includes effective core potentials (i.e. pseudopotentials), these will be included appropriately.