Four- and 8-reference state-specific Brillouin-Wigner coupled-cluster method:: Study of the singlet oxygen

被引：36

作者：

Pittner, J

Cársky, P

Hubac, I

机构：

[1] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, Prague 18223 8, Czech Republic

[2] Comenius Univ, Fac Math & Phys, Dept Phys Chem, Bratislava, Slovakia

[3] Silesian Univ, Inst Phys, Opava, Czech Republic

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2002年 / 90卷 / 03期

关键词：

Brillouin-Wigner perturbation theory; intruder states; multireference coupled clusters; singlet oxygen; size extensivity; state-specific methods;

D O I：

10.1002/qua.10325

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 developed and implemented the state-specific Brillouin-Wigner coupled-cluster theory restricted to single and double excitations (BWCCSD) method for a general number of closed- and open-shell reference configurations. The method (together with the previously suggested a posteriori size-extensivity correction) is applied to the calculation of oxygen molecule in the X(3)Sigma(g)(-), a(1)Delta(g), and b(1)YSigma(g)(+) states, and results of this multireference treatment are compared with those obtained by the DIP STEOMCCSD and multireference (MR)-CISD methods and with experimental spectroscopic data. (C) 2002 Wiley Periodicals, Inc.

引用

页码：1031 / 1037

页数：7

共 24 条

[1] SINGLE-REFERENCE COUPLED-CLUSTER CALCULATIONS OF THE TRIPLET GROUND-STATE O2 DISSOCIATION POTENTIAL [J].