高斯错误修改总结.docx

高斯错误修改总结

第一篇：高斯错误修改总结Alistoferrormessagesandpossiblesolutionsandpossiblesolutions不收敛错误ErrorsinsolventcalculationsERRORMESSAGESINOUTPUTFILES-Syntaxandsimilarerrors:EndoffileinZSymb.-ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Theblanklineafterthecoordinatesectioninthe.inpfileismissing.(输入文件空行丢失)Unrecognizedlayer“X”.-（不识别层X）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Errorduetosyntaxerror(s)incoordinatesection(checkcarefully).Iferroris“^M”,itiscausedbyDOSend-of-linecharacters(e.g.ifcoordinateswerewrittenunderWindows).Remove^Mfromlineendsusinge.g.emacs.Toprocess.inpfilesfromcommandline,usesed-i's/^M//'File.inp(Important:commanddoesnotworkif^MiswrittenascharactersRdChkP:UnabletolocateIRWF=0Number=522.-ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeor-FileIOoperationonnon-existentfile.-[...]ErrorterminationinNtrErr:-NtrErrCalledfromFileIO.Solution:Operationon.chkfilewasspecified(e.g.geom=check,opt=restart),but.chkwasnotfound.Checkthat:-%chk=wasspecifedin.inp-.chkhasthesamenameas.inp-.chkisinthesamedirectoryas.inpThecombinationofmultiplicityNandMelectronsisimpossible.-（多重性）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l301.exeSolution:Eitherthechargeorthemultiplicityofthemoleculewasnotspecifiedcorrectlyin.inp.-（电荷和多重性指定错误）Memoryandsimilarerrors:Out-of-memoryerrorinroutineRdGeom-1(IEnd=1200001MxCore=2500)-Use%mem=NMWtoprovidetheminimumamountofmemoryrequiredtocompletethisstep-ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeor-NotenoughmemorytorunCalDSu,shortby1000000words.-ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeor-[...]allocationfailure:-（表示配分失败）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l1502.exeSolution:Specifymorememoryin.inp(%mem=Nmb).Possibly,alsoincreasepvmemvalueinrunscript.Especiallysolventcalculationscanexhibitallocationfailuresandexplicitamountsofmemoryshouldbespecified.-galloc:couldnotallocatememor