优质高斯错误修改总结

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:-Syn tax and similar errors-语法类错误Memory a

2、nd 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 FILESSyntax and similar errors:End of file in ZSymb.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g0/3l101.exeSolution: The blank line after t

3、he 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 syn tax error(s) in coordi nate secti on( check carefully). If error is AM, it is caused by DOS end-of-line cha

4、racters (e.g. if coordinates were written under Windows). Remove AM from line ends using e.g. emacs. To process .inp files from command line, use sed -i s/AM/ File.inp (Important: command does not work if AM is written as characters - generate AM on command line using ctrl-V ctrl-M).-QPERR - A SYNTA

5、X 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/g03l4/01.exe or- FileIO operation on non-existent file.-. Error termination in NtrErr:-NtrEr

6、r 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

7、 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/g03l3/ 01.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）M

8、emory 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 stepError termination via Lnk1e in /global/apps/gaussian/g03.e01/g03l1/01.exe or-Not enough memory to run CalDSu, short by 10

9、00000 words.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03l4/01.exe or- . allocation failure: - （表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03l1/502.exeSolution: Specify more memory in .inp （%mem=Nmb）. Possibly, also increase pvmem value in run script. Es

10、pecially 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）.Wr

11、ite error in NtrExtl 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

12、-ex/el502.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）. -Con verge nee criterio n not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles -. Con

13、v erge nee failure - run term in ated. Error term in ati on via Ln k1e in /global/apps/gaussia n/g03.e01/g03/li nda-exe502.exeSoluti on: One SCF cycle has a default of maximum 128 steps, and this was exceeded without con verge nee achieved. Possible soluti on: In the route sect ion of in put file, s

14、pecify SCF=(MaxCycle=N), where N is the nu mber 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 term in ati on via Ln k1e in /pkg/gaussia n/g03/202.exe Soluti on: Try to restart optimizatio n from a differe nt in

15、put 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 imposingcon strai nts-Error term in ati on via Ln k1e in /pkg/gaussia n/g03l103.exe-Soluti on: Problem with con stra ined coord in ates (e.g. i n OPT=modred un calculatio n).Try to restart optimizati on from a slightl

16、y differe nt in put geometry.-(一种稍微不同的输入几何)Optimizati on stopped. - Number of steps exceeded, NStep= N-. Error term in ati on request processed by link 9999.-Error term in ati on via Ln k1e in /global/apps/gaussia n/g03.e01/g039999.exe Soluti on: Maximum number of optimization steps is twice the num

17、ber 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 optimizati on from differe nt geometry.-Errors in solve nt calculatio ns: AdVTsl: ISph= 2543 is en gulfed

18、 by JSph= 2544 but Ae( 2543) is not yet zero!-Error term in ati on via Ln k1e in /global/apps/gaussia n/g03.e01/g03301.exeSoluti on: Problem is related to buildi ng of the cavity in solve nt calculati ons (溶剂效应优化计 算错误).One possible soluti on is to cha nge the cavity( 腔) model (default in g03 is UAO,

19、 can be changed by adding RADII keyword in section below coordinates in the .inp file, e.g. RADII=UFF, see SCRF keyword).-Hydrogen X has 2 bounds. Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution: In UAO cavity model, spheres are placed on groups of at

20、oms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. because heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) use cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic

21、H atom (use SPHEREONH=N, see SCRF keyword)-ERROR MESSAGES IN LOGFILES = PBS: job killed: wall time N exceeded limit M-signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and res

22、tart calculation if possible (usinge.g. opt=restart or scf=restar)t.cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the

23、.inp file was submitted with extension).-ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp file is higher than the number of nodes asked for during submission. Make sure these values match.Connection refused . died without ever signing inSign in time

24、d out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .tsnet.config containing only the line: Tsnet.Node.lindarsharg: ssh (see also guidelines for submission). -Density mat

25、rix is not changing but DIIS error - Suggested solutions 1/- SCF=qc will probably solve the problem, albeit at a cost- Change the SCF converger to either SD, Quadratic or Fermi 2/- lower the symmetry of optimize with and optimize with the nosymm keywordI solved the problem using a variati on on the

26、first suggest on. Normally the scf took less tha n 80 cycles to conv erge. So i used scf=(Maxc onven ti on alcycles=100,xqc) which resulted in a good compromise betwee n using scf=qc and optimisatio n speed. In the case of the DIIS error the scf always took more tha n 100 cycles before the error, so

27、 by add ing scf=(Maxc onven tio nalcycles=100,xqc) the scf switched to qc after 100 cycles in the sta ndard DIIS mode.19999错误是优化圈数不够，把out文件保存成gjf,修改后接着优化。这样比较省事。或者在原来输入文件 opt中加入maxcyc=500,把优化圈数加大到 500L1002错误贋势基组不对，换基组，或者用guess=In doL9999Optimizati on stopped.-Wrong number of Negative eigenvalues: De

28、sired= 1 Actual= 3-Flag reset to preve nt archiv ing.这是你原来贴的出错信息。|显然，gaussian检测了虚频个数，发现是 3个而非1个一一过渡态有且只有一个虚频，从 而终止，显示出错。加上noeigentest的意思是在优化过程中不必每步都去检测虚频个数，而是按照最可能的方式继续寻找下去，到跑完为止，所以如果你对过渡态的初始构型不是非常有把握的情况下，加上noeigen是比较不错的选择。但你现在继续出状况，却没有贴新的出错信息，我没法猜这次是什么问题。同时你那个命令行 # b3lyp/6-31+g(d,p) opt=(ts,calcfc,

29、 noeige n) freq test改成 #p b3lyp/6-31+g(d,p) opt=(ts,calcfc,noeigen) freq也就是任何时候#后面都要加一个 p,结尾那个test不要写，被人笑话的。In accurate quadrature in CalDSu 错误解决方法已有3175次阅读2012-7-4 16:27|个人分类：Gaussian|系统分类：科研笔记In accurate quadrature in CalDSu错误解决方法g09/g03输出文件最后几行大致如下：Spurious in tegrated den sity or basis function:

30、NE= 149 NEICor= 0 El error=2.83D-03 rel=1.89D-05 Tolera nce=1.00D-03Shell 67 absolute error=2.30D-02 Tolera nce=1.20D-02Shell 67 sig ned error=2.30D-02 Tolera nce=1.00D-01In accurate quadrature in CalDSu.Error term in ation via Ln k1e in /home/soft/g03/l502.exe at Mon Feb 23 09:42:55 2009.Job cpu time: 0 days 0 hours 0 minu tes 3.1 sec on ds.File len gths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 13 Scr= 1解决方法1. 对某些分子，可以设置guess=in do 。 (Guess=i ndo的意思是：使用 Gaus