Ab Initio Calculations in Chemistry after 28 Years

被引：0

作者：

Carsky, Petr ^{[1
]}

Urban, Miroslav ^{[2
]}

机构：

[1] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, VVI, CR-18223 Prague 8, Czech Republic

[2] Comenius Univ, Fac Sci, Dept Phys & Theoret Chen, Bratislava 84215, Slovakia

来源：

CHEMICKE LISTY | 2008年 / 102卷 / 10期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This is an overview of the present state of ab initio quantum chemical calculations and their applications in chemistry for nonspecialists. An outlook for further development in the near future was attempted. Primarily, the following topics were discussed: DFT, electron correlation, attainable accuracy and reliability of calculations, relativistic effects, QM/MM and combined QM and molecular dynamics calculations.

引用

页码：865 / 872

页数：8

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