1984
DOI: 10.1002/qua.560260826
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A linear response, coupled-cluster theory for excitation energy

Abstract: Expressions for static and dynamic properties in coupled-cluster (CC) theory are derived. In the static case, using diagrammatic techniques, it is shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects. For the dynamic case, excitation energy expressions are obtained without consideration of orbital relaxation effects and shown to be equivalent to an equation of motion (EOM) approach subject to a coupled-cluster ground-state wave function and an excitati… Show more

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Cited by 712 publications
(460 citation statements)
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“…37) 45 The equilibrium structures of the (n, π *) and (n, 3s) states were obtained using EOM coupled-cluster singles and doubles (EOM-CCSD) (Refs. [46][47][48] in CFOUR. For all coupled-cluster calculations, the core orbitals were frozen and a cc-pVTZ basis set was employed.…”
Section: Electronic Structurementioning
confidence: 99%
“…37) 45 The equilibrium structures of the (n, π *) and (n, 3s) states were obtained using EOM coupled-cluster singles and doubles (EOM-CCSD) (Refs. [46][47][48] in CFOUR. For all coupled-cluster calculations, the core orbitals were frozen and a cc-pVTZ basis set was employed.…”
Section: Electronic Structurementioning
confidence: 99%
“…15 Despite their formal differences, LR-CC and EOM-CC when truncated at the same level of cluster operator will give the same value for excitation energies, although they differ with respect to transition properties. 13 In particular, the EOM-CC formalism 16,17 has led to extremely accurate and robust descriptions of excited states, yet may be prohibitively costly. The equation of motion coupled cluster singles and doubles (EOM-CCSD) 14,18 gives accurate qualitative and quantitative energies for most molecular systems, yet scales as O(N 6 ), making its application to large molecules difficult.…”
Section: Introductionmentioning
confidence: 99%
“…The single reference coupled cluster ͑CC͒ theory, in its equation of motion ͑EOM-CC͒ [1][2][3][4][5][6][7] or equivalent linear response ͑LR-CC͒ 7-9 formalism, is one of the most powerful tools to calculate electronic transition energies in quantum chemistry. The most widely used formulation of the theory includes singles and doubles excitation operators only, in both the ground state and excited state expansions, EOM-CCSD.…”
Section: Introductionmentioning
confidence: 99%