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Modern quantum chemistry with [Open]Molcas
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Number of Authors: 392020 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 152, no 21, article id 214117Article in journal (Refereed) Published
Abstract [en]

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

Place, publisher, year, edition, pages
2020. Vol. 152, no 21, article id 214117
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Chemical Sciences Physical Sciences
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URN: urn:nbn:se:su:diva-183663DOI: 10.1063/5.0004835ISI: 000540678200009PubMedID: 32505150OAI: oai:DiVA.org:su-183663DiVA, id: diva2:1455426
Available from: 2020-07-24 Created: 2020-07-24 Last updated: 2022-03-23Bibliographically approved

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Baiardi, AlbertoBorin, Veniamin A.De Vico, LucaDelcey, MickaelLarsson, Ernst D.Norell, JesperOdelius, MichaelPhung, Quan M.Vacher, Morgane

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Baiardi, AlbertoBorin, Veniamin A.De Vico, LucaDelcey, MickaelLarsson, Ernst D.Norell, JesperOdelius, MichaelPhung, Quan M.Vacher, Morgane
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