Towards a full CCSDT model for electron
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Jozef Noga; Rodney J. Bartlett; Miroslav Urban
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Article
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1987
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Elsevier Science
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English
โ 555 KB
The first numerical results using two extended coupled cluster models that include triple excitations, CCSDT-2 and CCSDT3, are reported and compared to full CI for several systems. These methods are shown to be superior to CCSDT-I when the reference function is poor, such as in bond breaking cases.