Chemical Physics Letters, Vol.692, 191-195, 2018
Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods
Double ionization and double electron attachment equation-of-motion methods, based on linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] are formulated and implemented. An extension of double electron attachment operator is introduced for proper account of short-range correlation effects in states with two additional electrons. Numerical tests for set of doubly ionized and doubly electron attached states of several molecules have shown a good agreement between obtained explicitly-correlated results and the corresponding complete basis set limit values already at double-zeta level. (C) 2017 Elsevier B.V. All rights reserved.