We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We assess the accuracy of EA-EOM-pCCD for a representative data set of organic molecules for which experimental data are available, as well as the electron attachment process in uranyl dichloride. EA-EOM-pCCD provides more reliable energies for electron attachment properties than its ionization potential EOM counterpart. The advantage of EA-EOM-pCCD is demonstrated for rylene and rylene diimide units of different chain lengths, where it outperforms the more elaborate EOM-DLPNO-CCSD flavors, reducing errors by an order of magnitude.
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| http://dx.doi.org/10.1021/acs.jpca.4c06904 | DOI Listing |
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