【优质】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 -

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.exeSolution: The blank line after the coordinate section in the .inp file is missing. (输入文件空行丢失)

Unrecognized layer \（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 \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.exeSolution: 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.exelSolution: 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). -

Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles - [...] Convergence failure -- run terminated. Error termination 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 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（新曲线步骤不收敛）. Error imposing constraints- Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe-

Solution: 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） -

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 optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.- -

Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet zero!- Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（腔） model (default in g03