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- W2013453314 abstract "Abstract The unitary group based open-shell state specific (SS) coupled-cluster (CC) theory is used to compute energies and ionization potentials for several electronic states of methylene, using a double-zeta plus polarization basis set model. The results are compared with the exact full configuration interaction (FCI) solutions as well as with various limited CI results. It is found that the open-shell SS CC theory yields similar results to those obtained by CI involving up to and including triple excitations. The error in calculated ionization potentials never exceeds half an electron volt." @default.
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- W2013453314 date "1994-12-01" @default.
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- W2013453314 title "Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory" @default.
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- W2013453314 doi "https://doi.org/10.1016/0009-2614(94)01227-x" @default.
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