Multi-coefficient correlation method for quantum chemistry

被引：114

作者：

Fast, PL

Corchado, JC

Sánchez, ML

Truhlar, DG

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 26期

关键词：

D O I：

10.1021/jp9903460

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 present a new method for extrapolating correlated electronic structure calculations based on correlation-consistent polarized double-zeta and triple-zeta basis sets for calculation of molecular energies (atomization energies).

引用

页码：5129 / 5136

页数：8

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