CR-2 REVISITED

被引：106

作者：

BAUSCHLICHER, CW

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(94)01243-1

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：

Cr-2 is studied at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD(T)). Both spin-restricted, RCCSD(T), and spin-unrestricted, UCCSD(T), approaches are used. The UCCSD(T) bond length is much longer than the experimental value, while the RCCSD(T) bond length is shorter. This difference is due to the inability of the spin restricted Hartree-Fock reference to describe the antiferromagnetic coupling at larger r values. In contrast with the results obtained using density functional theory in conjunction with older functionals, the results obtained with recently developed functionals are in agreement with the UCCSD(T) results.

引用

页码：277 / 282

页数：6

共 37 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].