Please use this identifier to cite or link to this item: https://doi.org/10.1063/5.0004835
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dc.titleModern quantum chemistry with [open]molcas
dc.contributor.authorAquilante, F
dc.contributor.authorAutschbach, J
dc.contributor.authorBaiardi, A
dc.contributor.authorBattaglia, S
dc.contributor.authorBorin, VA
dc.contributor.authorChibotaru, LF
dc.contributor.authorConti, I
dc.contributor.authorDe Vico, L
dc.contributor.authorDelcey, M
dc.contributor.authorGalván, IF
dc.contributor.authorFerré, N
dc.contributor.authorFreitag, L
dc.contributor.authorGaravelli, M
dc.contributor.authorGong, X
dc.contributor.authorKnecht, S
dc.contributor.authorLarsson, ED
dc.contributor.authorLindh, R
dc.contributor.authorLundberg, M
dc.contributor.authorMalmqvist, PÅ
dc.contributor.authorNenov, A
dc.contributor.authorNorell, J
dc.contributor.authorOdelius, M
dc.contributor.authorOlivucci, M
dc.contributor.authorPedersen, TB
dc.contributor.authorPedraza-González, L
dc.contributor.authorPhung, QM
dc.contributor.authorPierloot, K
dc.contributor.authorReiher, M
dc.contributor.authorSchapiro, I
dc.contributor.authorSegarra-Martí, J
dc.contributor.authorSegatta, F
dc.contributor.authorSeijo, L
dc.contributor.authorSen, S
dc.contributor.authorSergentu, DC
dc.contributor.authorStein, CJ
dc.contributor.authorUngur, L
dc.contributor.authorVacher, M
dc.contributor.authorValentini, A
dc.contributor.authorVeryazov, V
dc.date.accessioned2022-07-20T05:40:22Z
dc.date.available2022-07-20T05:40:22Z
dc.date.issued2020-06-07
dc.identifier.citationAquilante, F, Autschbach, J, Baiardi, A, Battaglia, S, Borin, VA, Chibotaru, LF, Conti, I, De Vico, L, Delcey, M, Galván, IF, Ferré, N, Freitag, L, Garavelli, M, Gong, X, Knecht, S, Larsson, ED, Lindh, R, Lundberg, M, Malmqvist, PÅ, Nenov, A, Norell, J, Odelius, M, Olivucci, M, Pedersen, TB, Pedraza-González, L, Phung, QM, Pierloot, K, Reiher, M, Schapiro, I, Segarra-Martí, J, Segatta, F, Seijo, L, Sen, S, Sergentu, DC, Stein, CJ, Ungur, L, Vacher, M, Valentini, A, Veryazov, V (2020-06-07). Modern quantum chemistry with [open]molcas. Journal of Chemical Physics 152 (21) : 214117-. ScholarBank@NUS Repository. https://doi.org/10.1063/5.0004835
dc.identifier.issn0021-9606,1089-7690
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/228894
dc.description.abstractMOLCAS/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.publisherAIP Publishing
dc.sourceElements
dc.typeArticle
dc.date.updated2022-07-15T03:23:52Z
dc.contributor.departmentDEPT OF CHEMISTRY
dc.description.doi10.1063/5.0004835
dc.description.sourcetitleJournal of Chemical Physics
dc.description.volume152
dc.description.issue21
dc.description.page214117-
dc.published.statePublished
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