Convergence of the coupled-cluster singl
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Gary W. Trucks; Jozef Noga; Rodney J. Bartlett
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Article
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1988
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Elsevier Science
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English
⚖ 541 KB
The convergence of coupled-cluster equations for several cases, CCD, CCSD, CCSDT-n and the full CCSDT is investigated. Comparisons are made between the reduced linear equation (RLE) method for accelerating convergence and simple geometric extrapolation techniques, and between energy and wavefunction