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RESEARCH PRODUCT
OpenMolcas: From Source Code to Insight
Per-åke MalmqvistLaura GagliardiLiviu F. ChibotaruNikolay A. BogdanovRebecca K. CarlsonValera VeryazovPrachi SharmaSebastian KellerSebastian WoutersFrédéric GendronSebastian MaiAlessio ValentiniMarkus ReiherOskar WeserMihkel UgandiStefanie A. MewesStefanie A. MewesErik KällmanStefan KnechtSergey I. BokarevLiviu UngurMorgane VacherAngelo GiussaniAngelo GiussaniMickaël G. DelceyGiovanni Li ManniKristine PierlootJoel CreutzbergJoel CreutzbergNikesh S. DattaniJoão Pedro MalhadoGoran KovačevićMeiyuan GuoLuis Manuel FrutosAndrew M. SandJ. Patrick ZobelAlexander ZechTomasz Adam WesolowskiIgnacio Fdez. GalvánJie J. BaoMassimo OlivucciMassimo OlivucciMassimo OlivucciJochen AutschbachMarcus JohanssonDonald G. TruhlarLeticia GonzálezPer-olof WidmarkYingjin MaIgor SchapiroLasse Kragh SørensenAli AlaviMarcus LundbergJesper NorellFelix PlasserSijia S. DongCelestino AngeliChristopher J. SteinQuan Manh PhungGilbert GrellChad E. HoyerMarkus OppelLeon FreitagFrancesco AquilantePhilipp MarquetandAndreas DreuwSteven VancoillieRoland Lindhsubject
Wave functionSource codeField (physics)Computer sciencemedia_common.quotation_subjectInterfacesSemiclassical physics010402 general chemistry0601 Biochemistry and Cell Biology01 natural sciencesComputational scienceNOChemical calculationsMathematical methodschemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function0103 physical sciences0307 Theoretical and Computational ChemistryPhysical and Theoretical ChemistryWave functionWave function Interfaces Chemical calculations Mathematical methods Electron correlationComputingMilieux_MISCELLANEOUSmedia_commonChemical Physics010304 chemical physicsBasis (linear algebra)business.industryDensity matrix renormalization groupElectron correlationSoftware development0803 Computer Software0104 chemical sciencesComputer Science ApplicationsVisualization[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrybusinessdescription
In 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-09-06 |