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- W1982985312 abstract "While the equation-of-motion coupled-cluster (EOM-CC) method is capable of describing certain multiconfigurational wave functions within a single-reference framework (e.g., open-shell type excited states, doublet radicals, etc.), it may fail in cases of more extensive degeneracy, e.g., bond breaking and polyradicals. This work presents an extension of the EOM-CC approach to these chemically important situations. In our approach, target multiconfigurational wave functions are described as spin-flipping excitations from the high-spin reference state. This enables a balanced treatment of nearly degenerate electronic configurations present in the target low-spin wave functions. The relations between the traditional spin-conserving EOM models and the EOM spin-flip method is discussed. The presentation of the formalism emphasizes the variational properties of the theory and shows that the killer condition is rigorously satisfied in single-reference EOM-CC theories. The capabilities and advantages of the new approach are demonstrated by its application to cyclobutadiene." @default.
- W1982985312 created "2016-06-24" @default.
- W1982985312 creator A5017686746 @default.
- W1982985312 creator A5041805700 @default.
- W1982985312 date "2003-12-23" @default.
- W1982985312 modified "2023-10-06" @default.
- W1982985312 title "Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene" @default.
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- W1982985312 doi "https://doi.org/10.1063/1.1630018" @default.
- W1982985312 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15267275" @default.
- W1982985312 hasPublicationYear "2003" @default.
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