Generalizing the bra state in the symmetry-adapted cluster singles and doubles method and the second-order perturbation correction

被引：0

作者：

Hasegawa, Jun-ya ^{[1
,2
,3
]}

Obata, Akihiro ^{[1
]}

Matsuda, Kenji ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Synthet Chem & Biol Chem, Nishikyo Ku, Kyoto 6158510, Japan

[2] JST CREST, Nishikyo Ku, Kyoto 6158245, Japan

[3] Quantum Chem Res Inst, Nishikyo Ku, Kyoto 6158245, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 486卷 / 1-3期

关键词：

OPEN-SHELL SYSTEMS; COUPLED-CLUSTER; ORBITAL THEORY; WAVE-FUNCTION; ELECTRON CORRELATION; BOND-BREAKING; EXPANSION; EQUATIONS; FORMALISM; MOMENTS;

D O I：

10.1016/j.cplett.2009.12.080

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：

We present a procedure to overcome the quasi-degeneracy problem in the CCSD and SACSD methods. A multi-configuration bra state in the SACSD equations (MRbra-SACSD equation) together with a second-order perturbation correction gives quantitatively correct potential curves for bond dissociations. The benchmark results for HF, F-2, and H2O show that the perturbative triple correction reduces the deviations from Full-Cl energies to within 3 mHartree (1.9 kcal/mol). Within the benchmark calculations, the results of the present method are comparable with the recent post-CCSD corrections, the CR-CCSD(T) and CCSD(2)(T) methods, and are slightly less accurate than the CR-CC(2,3) method. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：84 / 88

页数：5

共 44 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION
ANDERSSON, K
MALMQVIST, PA
ROOS, BO
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) : 1218 - 1226
[2] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION
ANDERSSON, K
MALMQVIST, PA
ROOS, BO
SADLEJ, AJ
WOLINSKI, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) : 5483 - 5488
[3] [Anonymous], 2000, COMPUTATIONAL CHEM R, DOI DOI 10.1142/9789812792501_0001
[4] VARIATIONAL-PRINCIPLES AND LINKED-CLUSTER EXP S-EXPANSIONS FOR STATIC AND DYNAMIC MANY-BODY PROBLEMS
ARPONEN, J
[J]. ANNALS OF PHYSICS, 1983, 151 (02) : 311 - 382
[5] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
BARTLETT, RJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (05) : 1697 - 1708
[6] Bobrowicz F.W., 1977, METHODS ELECTRONIC S, P79, DOI [DOI 10.1007/978-1-4757-0887-5_4, 10.1007/978-1-4757-0887-54]
[7] THE 2ND-ORDER APPROXIMATE COUPLED-CLUSTER SINGLES AND DOUBLES MODEL CC2
CHRISTIANSEN, O
KOCH, H
JORGENSEN, P
[J]. CHEMICAL PHYSICS LETTERS, 1995, 243 (5-6) : 409 - 418
[8] Generalized valence bond solutions from a constrained coupled cluster method
Cullen, J
[J]. CHEMICAL PHYSICS, 1996, 202 (2-3) : 217 - 229
[9] Frisch M. J, 2003, GAUSSIAN03
[10] A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian
Gwaltney, SR
Head-Gordon, M
[J]. CHEMICAL PHYSICS LETTERS, 2000, 323 (1-2) : 21 - 28

← 1 2 3 4 5 →