Communication: Extension of a universal explicit electron correlation correction to general complete active spaces

摘要

We present the extension of a recently proposed universal explicit electron correlation (F12) correction for multi-reference perturbation theories to general complete active spaces and arbitrary choices of complete active space self-consistent field (CASSCF) orbitals. This F12 correction is applied to Mukherjee's multi-reference second-order perturbation theory (Mk-MRPT2). Pilot examples show the expected reduction of the basis sets incompleteness error of about two cardinal numbers.