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

页码：289 / 293

页数：5

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