2024年4月2日发(作者：)

Alistoferrormessagesandpossiblesolutions­

rormessages

es-andpossiblesolutions-havebeencompiledheretofacilitate

problemsolving.-

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-

-

ERRORMESSAGESINOUTPUTFILES-

Syntaxandsimilarerrors:EndoffileinZSymb.­

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/ution:

eismissing.(输入文件空行

丢失)

错误文件

Unrecognizedlayer"X".-（不识别层X）

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/ution:

Errorduetosyntaxerror(s)incoordinatesection(checkcarefully).Iferroris"^M",it

iscausedbyDOSend-of-linecharacters(dinateswerewrittenunder

Windows).Remove^esfrom

commandline,usesed-i's/^M//'(Important:commanddoesnotworkif^M

iswrittenascharacters-generate^Moncommandlineusingctrl-Vctrl-M).-

QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.-

Solution:efullyforsyntaxerrorsinkeywords­

RdChkP:UnabletolocateIRWF=0Number=522.-

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/-

FileIOoperationonnon-existentfile.-

[...]ErrorterminationinNtrErr:­

on:

geom=check,opt=restart),hat:-

%chk=-

.-

.-

iptsdownloaded

hereshoulddothis.-

ThecombinationofmultiplicityNandMelectronsisimpossible.-（多重性）

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/ution:

Eitherthechargeorthemultiplicityofthemoleculewasnotspecifiedcorrectly

.-（电荷和多重性指定错误）

Memoryandsimilarerrors:Out-of-memoryerrorinroutineRdGeom-1(IEnd=

1200001MxCore=2500)-

Use%mem=NMWtoprovidetheminimumamountofmemoryrequiredtocomplete

thisstep-

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/-

NotenoughmemorytorunCalDSu,shortby1000000words.-

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/-

[...]allocationfailure:-（表示配分失败）

ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/ution:

(%mem=Nmb).Possibly,alsoincreasepvmemvalue

allysolventcalculationscanexhibitallocationfailuresand

explicitamountsofmemoryshouldbespecified.-

galloc:couldnotallocatememory.-（无法分配内存）

Solution:The%igherthanpvmemvalueinrunscript.

Increasepvmemordecrease%mem.-

Probablyoutofdiskspace(

磁盘空间

).WriteerrorinNtrExt1Solution:/scratch

oldfilesintemporaryfolder.-

Convergenceproblems:DensitymatrixisnotchangingbutDIISerror=1.32D-06

CofLast=1.18D-02.-（收敛问题）

erminationviaLnk1ein

/global/apps/gaussian/g03.e01/g03/linda-exe/lution:ProblemwithDIIS.

Turnitoffcompletely,CF=qc,orpartlybyusing

SCF=(maxconventionalcycles=N,xqc),whereNisthenumberofstepsDIIS

shouldbeused(seeSCFkeyword).­

e:E(RHF)=NNNNNNN

cycles-

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