ACPs to mitigate basis set incompleteness
ACPs have been shown to have the remarkable ability to minimize errors associated with the use of small basis sets in density functional theory calculations. The ACPs also work well across different families of DFTs, and have been tested on BLYP-D3, PBE-D3, PBE0-D3, and LC-ωPBE-D3.
Performance shown here is for B3LYP-D3/6-31+G(d,p), relative to B3LYP-D3/aug-cc-pVQZ, on sets of noncovalent interaction energies, conformation energies, bond energies, reaction energies, and barrier heights.
Otero-de-la-Roza, A.; DiLabio, G. A. J. Chem. Theory Comput. 2020, 16, 4176–4191
Download the ACPs as a Gaussian library file.
Double-ζ + diffuse
Note: These ACPs can be used in the Gaussian program via the “Pseudo=Read” route line keyword. We have noted that the use of the keyword with the OPT keyword does not function as expected in all version of the program. If issues arise, we recommend combining the ACP file with the basis set of choice in a system “gbs” file, and using the “GENECP” keyword.