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- W2051213164 abstract "We extend the full triples equation-of-motion (EOM) coupled cluster (CC) method to electron attached states. Proper factorization of the three- and four-body parts of the effective Hamiltonian makes it possible to achieve for the EA-EOM part a scaling no higher than nocc2nvir5. The method is calibrated by the evaluation of the valence vertical electron affinities for the C2 and O3 molecules for several basis sets up to 160 basis functions. For C2, EA-EOM-CCSDT gives 3.24 eV at the extrapolated basis limit, while the experimental adiabatic EA is equal to 3.27±0.008 eV. For O3 the agreement is ∼1.9 eV compared to an adiabatic value of 2.1 eV." @default.
- W2051213164 created "2016-06-24" @default.
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- W2051213164 date "2003-07-11" @default.
- W2051213164 modified "2023-09-24" @default.
- W2051213164 title "Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT" @default.
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- W2051213164 doi "https://doi.org/10.1063/1.1584657" @default.
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