Please use this identifier to cite or link to this item: https://doi.org/10.1021/acs.jctc.9b00532
DC FieldValue
dc.titleOpenMolcas: From Source Code to Insight
dc.contributor.authorGalvan, Ignacio Fdez
dc.contributor.authorVacher, Morgane
dc.contributor.authorAlavi, Ali
dc.contributor.authorAngeli, Celestino
dc.contributor.authorAquilante, Francesco
dc.contributor.authorAutschbach, Jochen
dc.contributor.authorBao, Jie J
dc.contributor.authorBokarev, Sergey I
dc.contributor.authorBogdanov, Nikolay A
dc.contributor.authorCarlson, Rebecca K
dc.contributor.authorChibotaru, Liviu F
dc.contributor.authorCreutzberg, Joel
dc.contributor.authorDattani, Nike
dc.contributor.authorDelcey, Mickael G
dc.contributor.authorDong, Sijia S
dc.contributor.authorDreuw, Andreas
dc.contributor.authorFreitag, Leon
dc.contributor.authorManuel Frutos, Luis
dc.contributor.authorGagliardi, Laura
dc.contributor.authorGendron, Frederic
dc.contributor.authorGiussani, Angelo
dc.contributor.authorGonzalez, Leticia
dc.contributor.authorGrell, Gilbert
dc.contributor.authorGuo, Meiyuan
dc.contributor.authorHoyer, Chad E
dc.contributor.authorJohansson, Marcus
dc.contributor.authorKeller, Sebastian
dc.contributor.authorKnecht, Stefan
dc.contributor.authorKovacevic, Goran
dc.contributor.authorKallman, Erik
dc.contributor.authorLi Manni, Giovanni
dc.contributor.authorLundberg, Marcus
dc.contributor.authorMa, Yingjin
dc.contributor.authorMai, Sebastian
dc.contributor.authorMalhado, Joao Pedro
dc.contributor.authorMalmqvist, Per Ake
dc.contributor.authorMarquetand, Philipp
dc.contributor.authorMewes, Stefanie A
dc.contributor.authorNorell, Jesper
dc.contributor.authorOlivucci, Massimo
dc.contributor.authorOppel, Markus
dc.contributor.authorQuan, Manh Phung
dc.contributor.authorPierloot, Kristine
dc.contributor.authorPlasser, Felix
dc.contributor.authorReiher, Markus
dc.contributor.authorSand, Andrew M
dc.contributor.authorSchapiro, Igor
dc.contributor.authorSharma, Prachi
dc.contributor.authorStein, Christopher J
dc.contributor.authorSorensen, Lasse Kragh
dc.contributor.authorTruhlar, Donald G
dc.contributor.authorUgandi, Mihkel
dc.contributor.authorUngur, Liviu
dc.contributor.authorValentini, Alessio
dc.contributor.authorVancoillie, Steven
dc.contributor.authorVeryazov, Valera
dc.contributor.authorWeser, Oskar
dc.contributor.authorWesolowski, Tomasz A
dc.contributor.authorWidmark, Per-Olof
dc.contributor.authorWouters, Sebastian
dc.contributor.authorZech, Alexander
dc.contributor.authorZobel, J Patrick
dc.contributor.authorLindh, Roland
dc.date.accessioned2022-07-15T09:14:02Z
dc.date.available2022-07-15T09:14:02Z
dc.date.issued2019-11-01
dc.identifier.citationGalvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan, Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J Patrick, Lindh, Roland (2019-11-01). OpenMolcas: From Source Code to Insight. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15 (11) : 5925-5964. ScholarBank@NUS Repository. https://doi.org/10.1021/acs.jctc.9b00532
dc.identifier.issn15499618
dc.identifier.issn15499626
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/228707
dc.description.abstractIn this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
dc.language.isoen
dc.publisherAMER CHEMICAL SOC
dc.sourceElements
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectChemistry, Physical
dc.subjectPhysics, Atomic, Molecular & Chemical
dc.subjectChemistry
dc.subjectPhysics
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subject2ND-ORDER PERTURBATION-THEORY
dc.subjectMATRIX RENORMALIZATION-GROUP
dc.subjectAB-INITIO CALCULATIONS
dc.subjectGENERALIZED GRADIENT APPROXIMATION
dc.subjectCORRELATED-PARTICIPATING-ORBITALS
dc.subjectTRANSITION-METAL-COMPLEXES
dc.subjectSTATE-INTERACTION APPROACH
dc.subjectPOTENTIAL-ENERGY SURFACES
dc.subjectMOLECULAR WAVE-FUNCTIONS
dc.typeArticle
dc.date.updated2022-07-15T03:07:15Z
dc.contributor.departmentDEPT OF CHEMISTRY
dc.description.doi10.1021/acs.jctc.9b00532
dc.description.sourcetitleJOURNAL OF CHEMICAL THEORY AND COMPUTATION
dc.description.volume15
dc.description.issue11
dc.description.page5925-5964
dc.published.statePublished
Appears in Collections:Elements
Staff Publications

Show simple item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
OpenMolcas_JCTC_2019_SI_examples.zipSupporting information125.28 kBZIP

OPEN

PublishedView/Download
OpenMolcas_JCTC_2019.pdfPublished version7.67 MBAdobe PDF

CLOSED

Published
OpenMolcas_JCTC_2019_SI.pdfSupporting information12.84 MBAdobe PDF

OPEN

PublishedView/Download

SCOPUSTM   
Citations

433
checked on Feb 3, 2023

Page view(s)

62
checked on Feb 2, 2023

Download(s)

1
checked on Feb 2, 2023

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.