A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations

被引：75

作者：

Gwaltney, SR

Byrd, EFC

Van Voorhis, T

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 353卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)00020-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A perturbative correction to the quadratic coupled-cluster doubles (QCCD) method is proposed. This correction, QCCD(2), is based on modifying the existing second-order correction to optimized-orbital coupled-cluster doubles to avoid double-counting contributions from quadruple excitations. Comparisons against full configuration interaction calculations are presented for the equilibrium bond distance and harmonic vibrational frequency of the nitrogen molecule and for the dissociation of the nitrogen and water molecules in the cc-pVDZ basis set. (C) 2002 Published by Elsevier Science B.V.

引用

页码：359 / 367

页数：9

共 38 条

[11] GWALTNEY SR, 1908, J CHEM PHYS, V115, P2014
[12] Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
Hirata, S
Nooijen, M
Grabowski, I
Bartlett, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (09) : 3919 - 3928
[13] Kong J, 2000, J COMPUT CHEM, V21, P1532, DOI 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO
[14] 2-W
[15] The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
Kowalski, K
Piecuch, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (01) : 18 - 35
[16] A general coupled cluster study of the N2 molecule
Krogh, JW
Olsen, J
[J]. CHEMICAL PHYSICS LETTERS, 2001, 344 (5-6) : 578 - 586
[17] Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
Krylov, AI
Sherrill, CD
Byrd, EFC
Head-Gordon, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (24) : 10669 - 10678
[18] Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method
Kucharski, SA
Bartlett, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (13) : 5243 - 5254
[19] Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2
Larsen, H
Olsen, J
Jorgensen, P
Christiansen, O
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (16) : 6677 - 6686
[20] A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2 (vol 113, pg 6677, 2000)
Larsen, H
Olsen, J
Jorgensen, P
Christiansen, O
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (24) : 10985 - 10985

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