The ORCA program system

被引：9280

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

[1] A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
Anoop, Anakuthil
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[2] Geometries of third-row transition-metal complexes from density-functional theory
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Neese, Frank
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (09) : 1449 - 1459
[3] First-principles calculations of magnetic circular dichroism spectra
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Neese, Frank
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (11)
[4] Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
George, Serena DeBeer
Petrenko, Taras
Neese, Frank
[J]. INORGANICA CHIMICA ACTA, 2008, 361 (04) : 965 - 972
[5] Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
George, Serena DeBeer
Neese, Frank
[J]. INORGANIC CHEMISTRY, 2010, 49 (04) : 1849 - 1853
[6] Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
George, Serena DeBeer
Petrenko, Taras
Neese, Frank
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (50) : 12936 - 12943
[7] Double-hybrid density functional theory for excited electronic states of molecules
Grimme, Stefan
Neese, Frank
[J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (15)
[8] Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
Kossmann, Simone
Neese, Frank
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2325 - 2338
[9] Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Lee, Nicole
Petrenko, Taras
Bergmann, Uwe
Neese, Frank
DeBeer, Serena
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (28) : 9715 - 9727
[10] LIAKOS DG, 2010, J CHEM THEORY COMPUT, V6, P3137

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