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MOLCAS—a software for multiconfigurational quantum chemistry calculations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2013 (English)In: Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, Vol. 3, no 2, 143-149 p.Article in journal (Refereed) Published
Abstract [en]

At variance, with most of the quantum chemistry software presently available, MOLCAS is a package that is specialized in multiconfigurational wave function theory (MC-WFT) rather than density functional theory (DFT). Given the much higher algorithmic complexity of MC-WFT versus DFT, an extraordinary effort needs to be made from the programming point of view to achieve state-of-the-art performance for large-scale calculations. In particular, a robust and efficient implementation of the Cholesky decomposition techniques for handling two-electron integrals has been developed which is unique to MOLCAS. Together with this 'Cholesky infrastructure', a powerful and multilayer graphical and scripting user interface is available, which is an essential ingredient for the setup of MC-WFT calculations. These two aspects of the MOLCAS software constitute the focus of the present report.

Place, publisher, year, edition, pages
2013. Vol. 3, no 2, 143-149 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-181516DOI: 10.1002/wcms.1117ISI: 000318044900003OAI: oai:DiVA.org:uu-181516DiVA: diva2:556315
Available from: 2012-09-25 Created: 2012-09-25 Last updated: 2015-01-08Bibliographically approved

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Publisher's full texthttp://dx.doi.org/10.1002/wcms.1117

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Aquilante, FrancescoLindh, Roland

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