Modern quantum chemistry with [Open]Molcas
dc.contributor.author
Aquilante, Francesco
dc.contributor.author
Baiardi, Alberto
dc.contributor.author
Freitag, Leon
dc.contributor.author
Knecht, Stefan
dc.contributor.author
Reiher, Markus
dc.contributor.author
Stein, Christopher J.
dc.contributor.author
et al.
dc.date.accessioned
2020-06-15T08:37:16Z
dc.date.available
2020-06-14T02:40:50Z
dc.date.available
2020-06-15T08:37:16Z
dc.date.issued
2020-06-07
dc.identifier.issn
0021-9606
dc.identifier.issn
1089-7690
dc.identifier.other
10.1063/5.0004835
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/420242
dc.identifier.doi
10.3929/ethz-b-000420242
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.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
American Institute of Physics
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.title
Modern quantum chemistry with [Open]Molcas
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
dc.date.published
2020-06-05
ethz.journal.title
The Journal of Chemical Physics
ethz.journal.volume
152
en_US
ethz.journal.issue
21
en_US
ethz.journal.abbreviated
J. Chem. Phys.
ethz.pages.start
214117
en_US
ethz.size
25 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.grant
Exhaustive First-Principles Exploration of Chemical Reaction Networks for Catalysis Design
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Melville, NY
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::03736 - Reiher, Markus / Reiher, Markus
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::03736 - Reiher, Markus / Reiher, Markus
ethz.grant.agreementno
182400
ethz.grant.fundername
SNF
ethz.grant.funderDoi
10.13039/501100001711
ethz.grant.program
Projekte MINT
ethz.date.deposited
2020-06-14T02:41:05Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2020-06-15T08:37:32Z
ethz.rosetta.lastUpdated
2024-02-02T11:08:21Z
ethz.rosetta.versionExported
true
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