高斯错误修改总结.doc

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Alistoferrormessagesandpossiblesolutions­
Gaussiancalculationscanfailwithvariouserrormessages.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
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ERRORMESSAGESINOUTPUTFILES­
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^Miswrittenascharacters-generate^Moncommandlineusingctrl-Vctrl-M).­
QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.­
Solution:Check.inpcarefullyforsyntaxerrorsinkeywords­
RdChkP: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.inp­
runscripttransports.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=NMWtoprovidetheminimumamountofmemoryrequiredtoco