G03 Error In Internal Coordinate System
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error? I am trying to run a geometry optimisation and frequency calculation using Gaussian and I get the following error: Problem with coordinate system. Error termination via Lnk1e in /opt/gaussian03/g03/l103.exe at Wed Feb error in internal coordinate system gaussian 09 5 16:49:25 2014. Does anyone have an idea of what this means and gaussian error messages how to solve it? My input file can be found as an attachment. opt+freq.txt Topics Gaussian (Software) × 767 Questions 305 opt=cartesian Followers Follow Gaussian × 887 Questions 300 Followers Follow DFT Calculations × 714 Questions 4,651 Followers Follow Ab Initio Calculations × 295 Questions 2,780 Followers Follow Computational Chemistry × 1,012 Questions 6,565 Followers Follow Feb error termination via lnk1e 5, 2014 Share Facebook Twitter LinkedIn Google+ 0 / 0 Popular Answers All Answers (5) Manimaran D · Mar Ivanios College Hello! Zaouris I have been found the error in internal coordinates of your Gaussian Input file. GaussView program have HELPful to encounter and resolve these kinds of issues. Thanks Nb_O2.gjf Feb 5, 2014 Deleted It might happen occasionally that some of the internal coordinates move out of their comfortable
Opt=qst3
range, like close to linear bond angle, too long bond, etc.This cases may cause the internal coordinate transformations to fail. One possible solution is to continue the optimization, using a copy of the previous checkpoint file and the following options in the command line: Opt=ReadFC Geom=(CheckPoint, NewDefinition) Gueass=Read This will read the last geometry from the checkpoint file, rebuild the coordinate system and very likely eliminates the problem. Feb 14, 2014 Deleted It was a good option to include your input, so I could check it. Unfortunately, my previous tip did not work but I could get it optimized using Opt=Cartesian. The molecule is so small, that the advantage of using internal coordinates is negligible and the linear bend causes the problem, which is readily solved by using Cartesians. Even though, I do not suggest using Cartesians in general as the default way of optimization is usually more robust in Gaussian. Feb 15, 2014 Bruno Horta · Federal University of Rio de Janeiro I had similar problems concerning transition state optimization and solved using: OPT=(TS,READFC,NOEIGENTEST,CARTESIAN) Geom=(CheckPoint, NewDefinition) Guess=Read symmetry=none Note that you don't need to specify the coordinates since they are taken from the checkpoint file. Good luck! Apr 29, 2016 Can you help by adding an
coordinate system'' while opt=qst2 calculation for locating a transition state? I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate
Error In Internal Coordinate System Oniom
system.'' The last few lines of the output file are as: Berny optimization NTrRot= gaussian error l1 exe -1NTRed= 7NAtoms= 3NSkip= 4 IsLin=F Error in internal coordinate system Error termination via Lnk1e in /opt/g09/l103.exe formbx had a problem Topics Molecular Dynamics Simulation × 1,504 Questions 2,934 Followers Follow Transition × 138 Questions 144 Followers Follow Coordination × 197 Questions 173 Followers Follow Nov 7, 2015 Share Facebook Twitter LinkedIn Google+ 0 / 0 All https://www.researchgate.net/post/Anyone_help_with_a_solution_to_a_Gaussian_calculation_error Answers (3) Joaquim Mª Rius Bartra · Autonomous University of Barcelona Dear Haamid, Maybe there is some lack of one of the coordinates. You could try adding an extra coordinates tanking into account all different possible interactions. For example, if you see the image, an extra coordinate could be C-Cl but also the other H with Cl. That could solve if on of this interactions is not included automatically. I hope https://www.researchgate.net/post/How_can_I_fix_the_error_Error_in_internal_coordinate_system_while_optqst2_calculation_for_locating_a_transition_state it helps you, Nov 13, 2015 Bartosz Trzaskowski · University of Warsaw Since Gaussian chooses the internal coordinates on its own (though You can change them using modredundant / addredundant) it sometimes simply makes a bad choice, which leads to convergence problems. This is particularly true for systems with a lot of flat (close to 180 degrees) angles. In such cases you can try modyfying substrates/products geometries in the qst2 or should either switch to opt=qst3 and make your own ts guess or just try opt=ts. Nov 13, 2015 Mauricio Maldonado · Universidad Nacional Autónoma de México Try opt=(ts,cartesian) Nov 28, 2015 Can you help by adding an answer? Add your answer Question followers (7) Rongala Ramalakshmi Indian Institute of Technology Madras Bartosz Trzaskowski University of Warsaw Mauricio Maldonado Universidad Nacional Autónoma de México Oleg B. Gadzhiev Nizhny Novgorod State University Joaquim Mª Rius Bartra Autonomous University of Barcelona Haamid Rasool Bhat Central University of Gujarat Ben Joseph R. Cuyacot Views 1166 Followers 7 Answers 3 © 2008-2016 researchgate.net. All rights reserved.About us · Contact us · Careers · Developers · News · Help Center · Privacy · Terms · Copyright | Advertising · Recruiting We use cookies to give you the best possible experience on ResearchGate. Read our cookies policy to learn more.OkorDiscover by subject areaRecruit researchersJoin for freeLog in EmailPasswordForgot password?Keep me logged inor l
of range 7 End of file in GetChg 8 Change in point group or standard orientation 9 Unrecognized atomic symbol 10 Convergence failure -- run terminated 11 FOPT requested but NVar= XX while NDOF= YY 12 Unable https://www.ace-net.ca/wiki/Gaussian_Error_Messages to project read-in occupied orbitals. 13 KLT.ge.NIJTC in GetRSB 14 Symbol XXX not found in Z-matrix 15 Variable X has invalid number of steps. 16 Problem with the distance matrix. 17 End of file in ZSymb 18 Linear search skipped for unknown reason 19 Variable index of 3000 on card XXX is out of range, NVar=XX 20 Unknown center XXX 21 Determination of dummy atom variables in z-matrix conversion failed 22 malloc failed 23 Charge and multiplicity card seems error in defective: 24 Attempt to redefine unrecognized symbol "XXXXX" 25 Inconsistency #2 in MakNEB 26 galloc: could not allocate memory 27 No such file or directory Normal Termination of Gaussian XX Normally Gaussian will terminate with a line such as Job cpu time: 0 days 6 hours 57 minutes 42.2 seconds. File lengths (MBytes): RWF= 4743 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 98. If a job fails without producing an error message (but with a error in internal normal looking output), it usually means that the job exceeded the allocated time (h_rt=HH:MM:SS) or, more rarely, that your disk quota has been exceeded. Erroneous Write Description of Error Near the end of the output, it reads something similar to Erroneous write. write 122880 instead of 4239360. fd = 3 Erroneous write. write 122880 instead of 4239360. fd = 3 writwa writwa: File exists or Erroneous write. write -1 instead of 3648000. fd = 4 writwa writwa: No space left on device or Erroneous write during file extend. write -1 instead of 8192 Probably out of disk space. Write error in NtrExt1 Explanation of Error Typically, this occurs when you have run out of disk space. This could potentially occur if the disk is physically full, or if you have exceeded your quota, or (more rarely) a network drive is unavailable because of a communications disruption. Fixing the Error Check your disk quota (quota) and disk space (df -k, du -sk). Delete unnecessary files, or Your job may simply be too big to run on current hardware. Try using a smaller basis set. Link 9999 Description of Error At the end of your output, you get lines such as Error termination request processed by link 9999. Error termination via Lnk1e in /disc30/g98/l9999.exe. A few pages above, you get a line such as Maximum Force 0.020301 0.000450 NO RMS Force 0.007068 0.000300 NO Maximum Displacement 0.078972 0