高斯错误修改总结

Alistoferrormessagesandpossiblesolutions­Gaussiancalculationscanfailwithvariouserrormessages.Someerrormessagesfrom.outand.logfiles-andpossiblesolutions-havebeencompiledheretofacilitateproblemsolving.­Thesearedividedinto:­Syntaxandsimilarerrors­语法类错误Memoryandsimilarerrors­内存类错误Convergenceproblems­不收敛错误Errorsinsolventcalculations­溶剂中的计算错误Errorsinlogfiles­错误文件­ERRORMESSAGESINOUTPUTFILES­Syntaxandsimilarerrors:EndoffileinZSymb.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Theblanklineafterthecoordinatesectioninthe.inpfileismissing.(输入文件空行丢失)UnrecognizedlayerX.­（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^Miswrittenascharacters-generate^Moncommandlineusingctrl-Vctrl-M).­QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.­Solution:Check.inpcarefullyforsyntaxerrorsinkeywords­RdChkP:UnabletolocateIRWF=0Number=522.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeor­FileIOoperationonnon-existentfile.­[...]ErrorterminationinNtrErr:­NtrErrCalledfromFileIO.Solution:Operationon.chkfilewasspecified(e.g.geom=check,opt=restart),but.chkwasnotfound.Checkthat:­%chk=wasspecifedin.inp­.chkhasthesamenameas.inp­.chkisinthesamedirectoryas.inp­runscripttransports.chktotemporaryfolderuponjobstart.Runscriptsdownloadedhereshoulddothis.­ThecombinationofmultiplicityNandMelectronsisimpossible.­（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=NMWtoprovidetheminimumamountofmemoryrequiredtocompletethisstep­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeor­NotenoughmemorytorunCalDSu,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:couldnotallocatememory.­（无法分配内存）Solution:The%memvaluein.inpishigherthanpvmemvalueinrunscript.Increasepvmemordecrease%mem.­Probablyoutofdiskspace(磁盘空间).WriteerrorinNtrExt1Solution:/scratchspaceismostlikelyfull.Deleteoldfilesintemporaryfolder.­Convergenceproblems:DensitymatrixisnotchangingbutDIISerror=1.32D-06CofLast=1.18D-02.­（收敛问题）TheSCFisconfused.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exelSolution:ProblemwithDIIS.Turnitoffcompletely,e.g.usingSCF=qc,orpartlybyusingSCF=(maxconventionalcycles=N,xqc),whereNisthenumberofstepsDIISshouldbeused(seeSCFkeyword).­Convergencecriterionnotmet.SCFDone:E(RHF)=NNNNNNNA.U.after129cycles­[...]Convergencefailure--runterminated.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exeSolution:OneSCFcyclehasadefaultofmaximum128steps,andthiswasexceededwithoutconvergenceachieved.Possiblesolution:Intheroutesectionofinputfile,specifySCF=(MaxCycle=N),whereNisthenumberofstepsperSCFcycles.Alternatively,turnofDIIS(e.g.bySCF=qc)(seeSCFkeyword).­­Problemwiththedistancematrix.­（距离矩阵）ErrorterminationviaLnk1ein/pkg/gaussian/g03/l202.exeSolution:Trytorestartoptimizationfromadifferentinputgeometry.­（重新不同几何异构体的输入优化）Newcurvilinearstepnotconverged（新曲线步骤不收敛）.Errorimposingconstraints­ErrorterminationviaLnk1ein/pkg/gaussian/g03/l103.exe­Solution:Problemwithconstrainedcoordinates(e.g.inOPT=modreduncalculation).Trytorestartoptimizationfromaslightlydifferentinputgeometry.­（一种稍微不同的输入几何）­Optimizationstopped.--Numberofstepsexceeded,NStep=N­[..]Errorterminationrequestprocessedbylink9999.­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l9999.exeSolution:Maximumnumberofoptimizationstepsistwicethenumberofvariablestobeoptimized.TryincreasingthevaluebyspecifyingOPT=(MaxCycle=N)in.inpfile,whereNisthenumberofoptimizationsteps(seeOPTkeyword).Alternatively,trytostartoptimizationfromdifferentgeometry.­­Errorsinsolventcalculations:AdVTs1:ISph=2543isengulfedbyJSph=2544butAe(2543)isnotyetzero!­ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l301.exeSolution:Problemisrelatedtobuildingofthecavityinsolventcalculations（溶剂效应优化计算错误）.Onepossiblesolutionistochangethecavity（腔）model(defaulting03isUAO,canbechangedbyaddingRADIIkeywordinsectionbelowcoordinatesinthe.inpfile,e.g.RADII=UFF,seeSCRFkeyword).­­HydrogenXhas2bounds.Keepitexplicitatallpointonthe­potentialenergysurfacetogetmeaningfulresults.Solution:InUAOcavitymodel,spheresareplacedongroupsofatoms,withhydrogensassignedtotheheavyatom,theyareboundto.Ifassignmentfails(e.g.becauseheavyatom