Unbiased auxiliary basis sets for accurate two-electron integral approximations

被引：311

作者：

Aquilante, Francesco ^{[1
]}

Lindh, Roland ^{[1
]}

Pedersen, Thomas Bondo ^{[1
]}

机构：

[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 11期

关键词：

D O I：

10.1063/1.2777146

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 propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter. (c) 2007 American Institute of Physics.

引用

页数：7

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