Basis Set Exchange (BSE)

The new Basis Set Exchange (BSE) for Quantum Chemistry. Download GitHub Feedback About Help RESTAPI RequestaBasisset DownloadAllBasisSets × BasisSetFormat NWChem Gaussian Gaussian,systemlibrary Psi4 Molcas Q-Chem ORCA Dalton QCSchema CP2K PQS deMon2K GAMESSUS Turbomole GAMESSUK Molpro Molprosystemlibrary CFOUR ACESII xTron BSEDebug JSON BDF WrapperforgeneratingacCDauxiliarybasissetswithOpenMolcas FHI-aims ArchiveType tar+bzip2 Zip Download Cancel About × TheBasisSetExchangeisdevelopedasacollaborationbetweentheMolecularSciencesSoftwareInstitute(MolSSI) andthePacificNorthwestNationalLab/EnvironmentalMolecularSciencesLaboratory(PNNL/EMSL) MolSSIisfundedbytheNationalScienceFoundation,grantCHE-2136142,withpreviousfundingunder OAC-1547580 PrimaryDevelopers TheBSEisprimarilydevelopedby BenjaminPritchard and SusiLehtola. Previously,thewebapplicationwasdevelopedby DoaaAltarawy. OversightisprovidedbyTheresaWindus. Basissetcurationisprimarilydoneby SusiLehtolaand BenjaminPritchard. EMSLStaff MembersofEMSLthathavecontributedtotheprojectinclude: EricBylaska BrettDidier PhilGackle TaraGibson Contributors Wewouldliketothankthefollowingfortheircontributionsofbasissetdata,aswell astheiradviceconcerningcuration GrantHill FrankJensen ArnimHellweg LoriBurns Feedback × Basissetadditions/errors Foundapossibleerrorinabasisset,orthinkthereisoneweshouldadd? AreyouabasissetdeveloperwhowouldliketocontributeyourbasissettotheBasisSetExchange? Therearetwowaystocontactus: GitHubissuesforthe BSElibraryproject Byemail:[email protected] Websiteproblemsorsuggestions Ifyouhaveproblemswiththewebsite,orhavesuggestionsforimprovement,email [email protected] Otherconcerns [email protected] Allroles OrbitalbasisJ-fittingJK-fittingRI-fittingOptimizedRI-fittingAuxiliary-DensityMatrixMethodFittingDFTExchangeFittingDFTCorrelationFittingInitialguess All AllElectron OrbitalwithECP 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Totalfound: SelectAll ResetSelection Referencesforselectedbasis PlainText BibTeX RIS EndNote JSON GetReferences SelectedBasisSet:(none) Description: Latest Version: LastUpdate: Role: Family: Function Types: BasisSetNotes FamilyNotes Downloadbasisset Format NWChem Gaussian Gaussian,systemlibrary Psi4 Molcas Q-Chem ORCA Dalton QCSchema CP2K PQS deMon2K GAMESSUS Turbomole GAMESSUK Molpro Molprosystemlibrary CFOUR ACESII xTron BSEDebug JSON BDF WrapperforgeneratingacCDauxiliarybasissetswithOpenMolcas FHI-aims GetBasisSet Advanced Citation WhenpublishingresultsobtainedfromuseoftheBasisSetExchangesoftware,pleasecite: ANewBasisSetExchange:AnOpen,Up-to-dateResourcefortheMolecularSciencesCommunity. BenjaminP.Pritchard,DoaaAltarawy,BrettDidier,TaraD.Gibson,TheresaL.Windus. J.Chem.Inf.Model.2019,59(11),4814-4820,doi:10.1021/acs.jcim.9b00725. ForcitingthepreviousEMSL/PNNLBasisSetExchange,pleasecitethefollowingreferences: TheRoleofDatabasesinSupportofComputationalChemistryCalculations Feller,D.,J.Comp.Chem.1996,17(13),1571-1586. BasisSetExchange:ACommunityDatabaseforComputationalSciences Schuchardt,K.L.,Didier,B.T.,Elsethagen,T.,Sun,L.,Gurumoorthi,V.,Chase,J.,Li,J.,andWindus,T.L. J.Chem.Inf.Model.2007,47(3),1045-1052,doi:10.1021/ci600510j. Advancedoptions × Format NWChem Gaussian Gaussian,systemlibrary Psi4 Molcas Q-Chem ORCA Dalton QCSchema CP2K PQS deMon2K GAMESSUS Turbomole GAMESSUK Molpro Molprosystemlibrary CFOUR ACESII xTron BSEDebug JSON BDF WrapperforgeneratingacCDauxiliarybasissetswithOpenMolcas FHI-aims Version Otheroptions: OptimizeGeneralContractions UncontractGeneral UncontractSPDF UncontractSegmented Generally-contractall GetBasisSet Cancel