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- W2006164810 abstract "Abstract Open-shell singlet states of molecules must be described by two (spin-orbital) determinants, hence they cannot be calculated with standard single-reference correlated methods. We show that this problem can be solved using elements of the Hilbert space multi-reference coupled-cluster theory. Explicit algebraic equations are introduced and their application is illustrated by studying several excited states of ozone, ketene and diazomethane. Comparison with Fock space multi-reference coupled-cluster solutions is presented." @default.
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- W2006164810 date "1992-06-01" @default.
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- W2006164810 title "Coupled-cluster method for open-shell singlet states" @default.
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- W2006164810 doi "https://doi.org/10.1016/0009-2614(92)85644-p" @default.
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