高斯错误修改总结

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 similar 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

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ERROR MESSAGES IN OUTPUT FILES-

Syntax and similar errors:End of file in ZSymb.-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe Solution: The blank line after the coordinate 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 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 IN 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-

FileIO operation on non-existent file.-

[...] Error termination in NtrErr:-

NtrErr Called from FileIO.Solution: 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 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-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)-

Use %mem=N MW to provide the minimum amount of memory required to complete this step-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe or-

Not enough memory to run CalDSu, short by 1000000 words.-

Error termination via Lnk1e 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.exe Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-

galloc: could not allocate memory.-（无法分配内存）

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 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.exel Solution: Problem with DIIS. 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). -