Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit

Abstract

It is shown that Hartree–Fock calculations using basis sets of the correlation consistent family and arbitrary hierarchical numbers can be extrapolated to the complete basis set limit with an accuracy higher or at least similar than achieved thus far with the best available schemes. The same protocol is valid for multireference self-consistent-field energies including only the nondynamical correlation. Test sets containing neutral and ionic species as well as closed-shell and open-shell systems are used for numerical illustration.