Software Update: The ORCA Program System—Version 6.0

Frank Neese

doi:10.1002/wcms.70019

journal article Open Access Mar 01, 2025

Software Update: The ORCA Program System—Version 6.0

Frank Neese

WIREs Computational Molecular Science Vol. 15 No. 2 · Wiley

View at Publisher Save 10.1002/wcms.70019

Abstract

ABSTRACTVersion 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly efficient code base that greatly facilitates future development, (3) a large amount of new functionality, and (4) new interface capabilities that facilitate inter‐operability with other quantum chemistry program packages. The article describes the most salient features of the program.

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For further information the reader is encouraged to visithttps://orcaforum.kofo.mpg.de https://www.orcasoftware.de/tutorials_orca/index.html the ORCA 6 online manualhttps://www.faccts.de/docs/orca/6.0/manual/index.htmland the ORCA (https://www.youtube.com/@orcaquantumchemistry/featured) as well as FACCTs (https://www.youtube.com/@faccts_orca/featured) YouTube channels. These sites involve an active discussion forum step‐by‐step tutorials as well as video lectures covering many of the subjects discussed here.

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References

Details

Published: Mar 01, 2025
Vol/Issue: 15(2)
License: View

Authors

F

Frank Neese

Max Planck Institut für Kohlenforschung Mülheim an der Ruhr Germany

Funding

Max-Planck-Gesellschaft Award: Generals financial support

Cite This Article

Frank Neese (2025). Software Update: The ORCA Program System—Version 6.0. WIREs Computational Molecular Science, 15(2). https://doi.org/10.1002/wcms.70019

Software Update: The ORCA Program System—Version 6.0

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