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# gaussian error convergence failure run terminated Veribest, Texas

Thank you Topics Docking × 547 Questions 1,392 Followers Follow DFT Calculations × 714 Questions 4,651 Followers Follow Molecular Docking × 556 Questions 2,196 Followers Follow Dec 7, 2015 Share Facebook Thanks so much Feb 3, 2015 Vijaya Sundar · Central Leather Research Institute there r two problems in it......first is using ROPBEPBE.  Better try to use UPBEPBE for radical systems. PBEPBE (or short PBE) is a pure functional, while M06 is a meta-hybrid functional. The remaining 20 fragments ended with this error message: >>>>>>>>>> Convergence criterion not met.

I can recommend the book "A Chemist's Guide to Density Functional Theory"by Wolfram Koch, Max C Holthausen to get a deeper insight to what that actually means.  Sometimes calculations fail because If you do not have one try and optimize with PM6 than proceed with higher levels. But during DFT calculation the process get stopped with the message “Convergence failure - - run terminated”. you can also reduce SCF convergence criterion: scf=singlepoint, but i don't know if it is good for your geometry optimization.

Write error in NtrExt1 Explanation of Error Typically, this occurs when you have run out of disk space. Try using a better guess (guess=read) by carrying out an SCF using the same starting structure, but at a lower level of theory such as HF/STO-3G. thats why ur calculation didnt converge. PBE) to get a good starting geometry for the fine optimization.Good luck!

This is another good reason to do a single point first. PBE) to get a good starting geometry for the fine optimization.Good luck! This is the default since you did not specify anything (neither U- nor RO-). Job cpu time: 0 days 1 hours 53 minutes 10.4 seconds.

Please suggest what to change and correct Thanks Regards T.K.Roy ********************** ITN= 61 MaxIt= 64 E= -788.9207475905 DE=-5.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 62 MaxIt= 64 E= -788.9207534054 DE=-5.81D-06 Acc= 1.00D-08 Fixing the Error Restart optimization using Opt=CalcFC. Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix. malloc failed Description of Error At the end of your output, you get lines such as malloc failed.: Resource temporarily unavailable malloc failed.

Do it  after relaxing the structure using MM and/or pre-optimization as suggested by previous answer. Delete unnecessary files, or Your job may simply be too big to run on current hardware. I'd also put in more of the structure-- if the structure is too chemically unrealistic then this can also contribute to SCF problems. ------------------------------------------------------------ The Matt The other option is to try a quadratic convergence of the wavefunction using the keyword SCF(XQC).

This applies for other applications as well.module avail gaussianoutput:---------------------- /usr/local/share/modulefiles -------------------------gaussian/09         The default version is identified by "(default)" behind the module name and can be loaded as:module load Job cpu time: 0 days 9 hours 11 minutes 14.3 seconds. You are attempting a geom=modify, but a variable whose value you are attempting to replace does not exist in the checkpoint file. I think the input structure is still not good enough.

Here are the instructions how to enable JavaScript in your web browser. Also, once you have the first, converged SCF wavefunction, things usually settle down. Use a finer grid when you are calculating with tight convergence criteria, i.e. You can request it with opt=RFO.