Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

被引：35

作者：

McGuire, MJ ^{[1
]}

Kowalski, K ^{[1
]}

Piecuch, P ^{[1
]}

机构：

[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 08期

关键词：

D O I：

10.1063/1.1494797

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：

The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster singles, doubles, and noniterative triples (CCSD(T)) methods have been used to calculate the ground-state potential energy surface (PES) for the collinear BeFH system corresponding to the Be+HF-->BeF+H reaction. It has been demonstrated that the ground-state PES obtained in the CR-CCSD(T) calculations is in perfect agreement with the exact PES obtained in the full configuration interaction calculations, whereas the PES resulting from the standard CCSD(T) calculations is qualitatively incorrect. (C) 2002 American Institute of Physics.

引用

页码：3617 / 3624

页数：8

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