The ORCA program system

被引：9536

作者：

Neese, Frank ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, Lehrstuhl Theoret Chem, Bonn, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2012年 / 2卷 / 01期

关键词：

TRANSITION-METAL-COMPLEXES; DENSITY-FUNCTIONAL THEORY; PREDICTION; SPECTROSCOPY; CALIBRATION; EFFICIENT; SPECTRA; SHIFTS;

D O I：

10.1002/wcms.81

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. (c) 2011 John Wiley & Sons, Ltd.

引用

页码：73 / 78

页数：6

共 25 条

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