State-specific Brillouin-Wigner multireference coupled cluster study of the F2 molecule:: assessment of the a posteriori size-extensivity correction

被引：42

作者：

Pittner, J

Smydke, J

Cársky, P

Hubac, I

机构：

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

[2] Comenius Univ, Fac Math & Phys, Dept Chem & Phys, Bratislava 84215, Slovakia

[3] Charles Univ Prague, Fac Sci, Dept Phys & Macromol Chem, Prague 12840 2, Czech Republic

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 547卷

关键词：

potential curve; spectroscopic constants of F(2); multireference coupled clusters; state-specific methods; size extensivity; Brillouin-Wigner perturbation theory; intruder states;

D O I：

10.1016/S0166-1280(01)00473-0

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 tested a posteriori correction suggested previously for the state-specific multireference Brillouin-Wigner coupled-cluster singles and doubles (MR BW CCSD) theory, to eliminate its size-extensivity error. The correction was applied to a two-reference BW CCSD model by using the cc-pVXZ basis sets (X = 2,3,4) and it was tested by calculating the spectroscopic constants of the F(2) molecule. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：239 / 244

页数：6

共 37 条

[1] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].