A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

AK Dutta, M Saitow, B Demoulin, F Neese… - The Journal of Chemical …, 2019 - pubs.aip.org
This work describes a domain-based local pair natural orbital (DLPNO) implementation of
the equation of motion coupled cluster method for the computation of electron affinities (EAs)
including single and double excitations. Similar to our earlier work on ionization potentials
(IPs), the method reported in this study uses the ground state DLPNO framework and
extends it to the electron attachment problem. While full linear scaling could not be achieved
as in the IP case, leaving the Fock/Koopmans' contributions in the canonical basis and using …
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