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  The ORCA quantum chemistry program package

Neese, F., Wennmohs, F., Becker, U., & Riplinger, C. (2020). The ORCA quantum chemistry program package. The Journal of Chemical Physics, 152(22): 224108. doi:10.1063/5.0004608.

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 Creators:
Neese, Frank1, 2, Author           
Wennmohs, Frank3, Author           
Becker, Ute3, Author           
Riplinger, Christoph2, Author
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
2FAccTs GmbH, Rolandstr. 67, 50677 Köln, Germany, ou_persistent22              
3Research Group Wennmohs, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541706              

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 Abstract: In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set. ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. A range of solvation and embedding models is featured as well as a complete intrinsic to ORCA quantum mechanics/molecular mechanics engine. A specialty of ORCA always has been a focus on transition metals and spectroscopy as well as a focus on applicability of the implemented methods to “real-life” chemical applications involving systems with a few hundred atoms. In addition to being efficient, user friendly, and, to the largest extent possible, platform independent, ORCA features a number of methods that are either unique to ORCA or have been first implemented in the course of the ORCA development. Next to a range of spectroscopic and magnetic properties, the linear- or low-order single- and multi-reference local correlation methods based on pair natural orbitals (domain based local pair natural orbital methods) should be mentioned here. Consequently, ORCA is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.

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Language(s): eng - English
 Dates: 2020-02-142020-05-032020-06-122020-06-14
 Publication Status: Issued
 Pages: 18
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0004608
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (22) Sequence Number: 224108 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226