Modern quantum chemistry with [Open]Molcas

dc.date.accessioned	2020-08-14T18:21:57Z
dc.date.available	2020-08-14T18:21:57Z
dc.date.created	2020-06-06T16:27:01Z
dc.date.issued	2020
dc.identifier.citation	Aquilante, Francesco Autschbach, Jochen Baiardi, Alberto Battaglia, Stefano Borin, Veniamin A. Chibotaru, Liviu F. Conti, Irene de Vico, Luca Delcey, Michael Galván, Ignacio Fdez. Ferré, Nicolas Freitag, Leon Garavelli, Marco Gong, Xuejun Knecht, Stefan Larsson, Ernst D. Lindh, Roland Lundberg, Marcus Malmqvist, Per-Åke Nenov, Artur Norell, Jesper Odelius, Michael Olivucci, Massimo Pedersen, Thomas Bondo Pedraza-Gonzalez, Laura Phung, Quan M. Pierloot, Kristine Reiher, Markus Schapiro, Igor Segarra-Martí, Javier Segatta, Francesco Seijo, Luis Sen, Saumik Sergentu, Dumitru-Claudiu Stein, Christopher J. Ungur, Liviu Vacher, Morgane Valentini, Alessio Veryazov, Valera . Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics. 2020, 152(21)
dc.identifier.uri	http://hdl.handle.net/10852/78364
dc.description.abstract	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.
dc.language	EN
dc.rights	Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.title	Modern quantum chemistry with [Open]Molcas
dc.type	Journal article
dc.creator.author	Aquilante, Francesco
dc.creator.author	Autschbach, Jochen
dc.creator.author	Baiardi, Alberto
dc.creator.author	Battaglia, Stefano
dc.creator.author	Borin, Veniamin A.
dc.creator.author	Chibotaru, Liviu F.
dc.creator.author	Conti, Irene
dc.creator.author	de Vico, Luca
dc.creator.author	Delcey, Michael
dc.creator.author	Galván, Ignacio Fdez.
dc.creator.author	Ferré, Nicolas
dc.creator.author	Freitag, Leon
dc.creator.author	Garavelli, Marco
dc.creator.author	Gong, Xuejun
dc.creator.author	Knecht, Stefan
dc.creator.author	Larsson, Ernst D.
dc.creator.author	Lindh, Roland
dc.creator.author	Lundberg, Marcus
dc.creator.author	Malmqvist, Per-Åke
dc.creator.author	Nenov, Artur
dc.creator.author	Norell, Jesper
dc.creator.author	Odelius, Michael
dc.creator.author	Olivucci, Massimo
dc.creator.author	Pedersen, Thomas Bondo
dc.creator.author	Pedraza-Gonzalez, Laura
dc.creator.author	Phung, Quan M.
dc.creator.author	Pierloot, Kristine
dc.creator.author	Reiher, Markus
dc.creator.author	Schapiro, Igor
dc.creator.author	Segarra-Martí, Javier
dc.creator.author	Segatta, Francesco
dc.creator.author	Seijo, Luis
dc.creator.author	Sen, Saumik
dc.creator.author	Sergentu, Dumitru-Claudiu
dc.creator.author	Stein, Christopher J.
dc.creator.author	Ungur, Liviu
dc.creator.author	Vacher, Morgane
dc.creator.author	Valentini, Alessio
dc.creator.author	Veryazov, Valera
cristin.unitcode	185,15,12,59
cristin.unitname	Teoretisk kjemi
cristin.ispublished	true
cristin.fulltext	original
cristin.qualitycode	1
dc.identifier.cristin	1814186
dc.identifier.bibliographiccitation	info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=152&rft.spage=&rft.date=2020
dc.identifier.jtitle	Journal of Chemical Physics
dc.identifier.volume	152
dc.identifier.issue	21
dc.identifier.doi	https://doi.org/10.1063/5.0004835
dc.identifier.urn	URN:NBN:no-81469
dc.type.document	Tidsskriftartikkel
dc.type.peerreviewed	Peer reviewed
dc.source.issn	0021-9606
dc.identifier.fulltext	Fulltext https://www.duo.uio.no/bitstream/handle/10852/78364/1/Aquilante%2Bet%2Bal.%2B-%2B2020%2B-%2BModern%2Bquantum%2Bchemistry%2Bwith%2BOpenMolcas.pdf
dc.type.version	PublishedVersion
cristin.articleid	214117
dc.relation.project	NFR/240698
dc.relation.project	NFR/262695