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• W2079596413 startingPage "194106" @default.
• W2079596413 abstract "We propose a theory to describe dynamic correlations in bonding situations where there is also significant nondynamic character. We call this the canonical transformation (CT) theory. When combined with a suitable description of nondynamic correlation, such as given by a complete-active-space self-consistent Field (CASSCF) or density matrix renormalization group wave function, it provides a theory to describe bonding situations across the entire potential energy surface with quantitative accuracy for both dynamic and nondynamic correlation. The canonical transformation theory uses a unitary exponential ansatz, is size consistent, and has a computational cost of the same order as a single-reference coupled cluster theory with the same level of excitations. Calculations using the CASSCF based CT method with single and double operators for the potential energy curves for water and nitrogen molecules, the BeH2 insertion reaction, and hydrogen fluoride and boron hydride bond breaking, consistently yield quantitative accuracies typical of equilibrium region coupled cluster theory, but across all geometries, and better than obtained with multireference perturbation theory." @default.
• W2079596413 created "2016-06-24" @default.
• W2079596413 creator A5002069874 @default.
• W2079596413 creator A5082397890 @default.
• W2079596413 date "2006-05-21" @default.
• W2079596413 modified "2023-09-29" @default.
• W2079596413 title "Canonical transformation theory for multireference problems" @default.
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• W2079596413 doi "https://doi.org/10.1063/1.2196410" @default.
• W2079596413 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16729802" @default.
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