The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
Why is this work in the frame?
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
No Canadian affiliation. An affiliation-only frame — the usual design — would never have seen this work. It is one of the works that make the case for inverting the frame.
Machine scores (provisional)
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
- Teacher spread
- 0.267 · how far apart the two teachers sit on this one work
- Validation status
score_only:v0-immature-baseline· verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it
Abstract
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
The record
- Venue
- Journal of Chemical Theory and Computation
- Topic
- Advanced Chemical Physics Studies
- Field
- Physics and Astronomy
- Canadian institutions
- —
- Funders
- H2020 Marie Skłodowska-Curie ActionsBasic Energy SciencesDivision of ChemistryNational Supercomputer Centre, Linköpings UniversitetAir Force Office of Scientific ResearchNarodowe Centrum Badań i RozwojuHORIZON EUROPE Framework ProgrammeMinnesota Supercomputing Institute, University of MinnesotaUniversity of California, IrvineOffice of ScienceAlliance de recherche numérique du CanadaFundación Bancaria Caixa d'Estalvis i Pensions de BarcelonaGrand Équipement National De Calcul IntensifNovo Nordisk FondenEuropean CommissionUniversità di BolognaEuropean Regional Development FundAcademy of FinlandCentre National de la Recherche ScientifiqueKnut och Alice Wallenbergs StiftelseArgonne National LaboratoryUppsala UniversitetH2020 European Research CouncilLunds UniversitetMinistero dell’Istruzione, dell’Università e della RicercaAgencia Estatal de InvestigaciónHebrew University of JerusalemUppsala Multidisciplinary Center for Advanced Computational ScienceJapan Society for the Promotion of ScienceLinköpings UniversitetMinistero dell'Università e della RicercaButler UniversityEidgenössische Technische Hochschule ZürichU.S. Department of EnergyCarl Tryggers Stiftelse för Vetenskaplig ForskningUniversität WienUniversitat Rovira i VirgiliPartnership for Advanced Computing in Europe AISBLSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungÉcole Normale Supérieure de LyonDeutsche ForschungsgemeinschaftNational University of SingaporeMinistry of Defence, SingaporeStiftelsen Olle Engkvist ByggmästareGeneralitat de CatalunyaTrinity College DublinUniversity of ManchesterMinisterul Cercetării, Inovării şi DigitalizăriiUniversität RostockUniversità degli Studi di SienaChemical Sciences, Geosciences, and Biosciences DivisionETH Zürich FoundationDanmarks Frie ForskningsfondMinisterio de Ciencia, Innovación y UniversidadesUniversity of ChicagoRoyal Society“la Caixa” FoundationMinisterio de Ciencia e InnovaciónBowling Green State UniversityHelsingin YliopistoEuropean Cooperation in Science and TechnologyTexas Tech UniversityOak Ridge National LaboratoryNational Science CouncilNational Science FoundationHorizon 2020 Framework ProgrammeVetenskapsrådetUniversity of MinnesotaNovo NordiskLoughborough University
- Keywords
- Computer scienceFocus (optics)Electronic structureComputational scienceSoftwareMolecular dynamicsNanotechnologyChemistryData scienceComputational chemistryPhysicsMaterials science
- Has abstract in OpenAlex
- yes