The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry.
Giovanni Li ManniIgnacio Fdez GalvánAli AlaviFlavia AleottiFrancesco AquilanteJochen AutschbachDavide AvaglianoAlberto BaiardiJie J BaoStefano BattagliaLetitia BirnoschiAlejandro Blanco-GonzálezSergey I BokarevRia BroerRoberto CacciariPaul B CalioRebecca K CarlsonRafael C CoutoLuis CerdánLiviu F ChibotaruNicholas F ChiltonJonathan Richard ChurchIrene ContiSonia CorianiJuliana Cuéllar-ZuquinRazan E DaoudNike DattaniPiero DeclevaCoen de GraafMickaël G DelceyLuca De VicoWerner DobrautzSijia S DongRulin FengNicolas FerréMichael Filatov GulakSoumen GhoshMarco GaravelliLeticia GonzálezYafu GuanMeiyuan GuoMatthew R HennefarthMatthew R HermesChad E HoyerMiquel Huix-RotllantVishal Kumar JaiswalAndy KaiserDanil S KaliakinMarjan KhamesianDaniel S KingVladislav KochetovMarek KrośnickiArpit Arun KumaarErnst Dennis LarssonSusi LehtolaMarie-Bernadette LepetitHans LischkaPablo López RíosMarcus LundbergDongxia MaSebastian MaiPhilipp MarquetandIsabella C D MerrittFrancesco MontorsiMaximilian MörchenArtur NenovVu Ha Anh NguyenYoshio NishimotoMeagan S OakleyMassimo OlivucciMarkus OppelDaniele PadulaRiddhish PandharkarQuan Manh PhungFelix PlasserGerardo RaggiElisa ReboliniMarkus ReiherIvan RivaltaDaniel Roca-SanjuánThies RomigArta Anushirwan SafariAitor Sánchez-MansillaAndrew M SandIgor SchapiroThais R ScottJavier Segarra-MartiFrancesco SegattaDumitru-Claudiu SergentuPrachi SharmaRon ShepardYinan ShuJakob K StaabTjerk P StraatsmaLasse Kragh SørensenBruno Nunes Cabral TenorioDonald G TruhlarLiviu UngurMorgane VacherValera VeryazovTorben Arne VoßOskar WeserDihua WuXuchun YangDavid R YarkonyChen ZhouJ Patrick ZobelRoland LindhPublished in: Journal of chemical theory and computation (2023)
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.