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The ORCA program system

Published:2011-06-28 Issue:1 Volume:2 Page:73-78
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Neese Frank¹

Affiliation:

1. Lehrstuhl für Theoretische Chemie, Universität Bonn, Institut für Physikalische und Theoretische Chemie, Bonn, Germany

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81

Reference26 articles.

1. More information on ORCA including an extensive manual can be obtained free of charge underhttp://www.thch.uni‐bonn.de/tc/orca/

2. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

3. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

4. Double-hybrid density functional theory for excited electronic states of molecules

5. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

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