期刊
CHEMICAL PHYSICS LETTERS
卷 323, 期 1-2, 页码 21-28出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00423-1
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We present a new ansatz for deriving perturbative corrections to single-reference coupled-cluster based methods. The methods are based on a perturbative expansion of the Hamiltonian formed by a similarity transformation of the normal Hamiltonian. These new methods naturally contain triple and quadruple excitations at second order. However, because of a factorization approximation, the cost of the method only scales as n(7). Results are presented for a second-order correction to the optimized-orbital coupled-cluster doubles method [OD(2)]. For cases where the standard CCSD(T) method performs poorly, OD(2) gives significantly improved results. (C) 2000 Elsevier Science B.V. All rights reserved.
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