Large-core vs. small-core pseudopotentials:: A case study for Au2

被引：10
|
作者：
Stoll, Hermann [1 ]
机构：
[1] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2006.07.083
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：
Large-core pseudopotentials as well as model potentials may fail to properly describe bonding properties of molecules for two main reasons: (a) cores cannot be considered as frozen, and (b) core overlap cannot be neglected. This is illustrated for the case of the Au-2 molecule, and it is shown how the errors can be substantially reduced by efficiently combining information from large-core and small-core calculations. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：289 / 293
页数：5
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