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1、A list of error messages and possible solutions Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.These are divided into:Syntax and similar errors 语法类错误Memory and s
2、imilar errors 内存类错误Convergence problems 不收敛错误Errors in solvent calculations 溶剂中的计算错误Errors in log files 错误文件 ERROR MESSAGES IN OUTPUT FILESSyntax and similar errors:End of file in ZSymb.Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: The blank line after the coordi
3、nate section in the .inp file is missing. (输入文件空行丢失)Unrecognized layer X.（不识别层X）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is M, it is caused by DOS end-of-line characters (e.g. if
4、coordinates were written under Windows). Remove M from line ends using e.g. emacs. To process .inp files from command line, use sed -i s/M/ File.inp (Important: command does not work if M is written as characters - generate M on command line using ctrl-V ctrl-M).QPERR - A SYNTAX ERROR WAS DETECTED I
5、N THE INPUT LINE.Solution: Check .inp carefully for syntax errors in keywords RdChkP: Unable to locate IRWF=0 Number= 522.Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or推荐精选FileIO operation on non-existent file. Error termination in NtrErr:NtrErr Called from FileIO.Solut
6、ion: Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:%chk= was specifed in .inp.chk has the same name as .inp.chk is in the same directory as .inp run script transports .chk to temporary folder upon job start. Run scripts downloaded here should
7、 do this. The combination of multiplicity N and M electrons is impossible.（多重性）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctly in .inp.（电荷和多重性指定错误）Memory and similar errors: Out-of-me
8、mory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)Use %mem=N MW to provide the minimum amount of memory required to complete this stepError termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe orNot enough memory to run CalDSu, short by 1000000 words.Error termination via Lnk
9、1e in /global/apps/gaussian/g03.e01/g03/l401.exe or. allocation failure: （表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exeSolution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit
10、allocation failures and explicit amounts of memory should be specified.galloc: could not allocate memory.（无法分配内存）推荐精选Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem. Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch
11、 space is most likely full. Delete old files in temporary folder. Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.（收敛问题）The SCF is confused. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exelSolution: Problem with DIIS
12、. Turn it off completely, e.g. using SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword). Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles . Convergence failure - run terminated. Error termi
13、nation via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exeSolution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specify SCF=(MaxCycle=N), where N is the number of steps per
14、SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword). Problem with the distance matrix.（距离矩阵）Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. （重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤
15、不收敛）. Error imposing constraintsError termination via Lnk1e in /pkg/gaussian/g03/l103.exeSolution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. （一种稍微不同的输入几何） 推荐精选Optimization stopped. - Number of steps exceeded, NStep= N. Error termination request processed by link 9999.Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be o
