Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.
We investigate the use of Hartree-Fock and density functional perturbative corrections for estimating the counterpoise correction (CPC) for interaction energies at the self-consistent field level. We test our approach using several popular basis sets on the S22 set of weakly bound systems, which can exhibit large basis set superposition errors. Our results show that the perturbative approaches typically recover over 95% of the CPC and can be up to twelve times faster to compute than the...[Show more]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.