Error In Internal Coordinate System. L103.exe
I was doing qst3 jobs. My project is to calculate the transition states for the alkylation reactions of diols through the organotin intermediates. When I did the qst3 jobs using DFT methods to locate the ts, the output files failed with the same reason" Berny optimization. NTrRot= -1 NTRed= 163 NAtoms= 23 NSkip= 100 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /usr/local/gaussian/g09/l103.exe at Tue Feb 12 15:32:44 2013. Job cpu time: 0 days 0 hours 4 minutes 8.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Does anyone know how to solve this problem? Topics Density Functional Theory × 1,104 Questions 6,580 Followers Follow Gaussian (Software) × 765 Questions 304 Followers Follow Computational Chemistry × 1,012 Questions 6,563 Followers Follow Feb 12, 2013·Modified Feb 12, 2013 by the commenter. Share Facebook Twitter LinkedIn Google+ 6 / 1 Popular Answers Zhenggang Xu · Texas A&M University You might need to look at the geometry, normally this error occurs if your molecule has three or more atoms stay nearly linear, which make it difficult to generate the redundant internal coordinate. If there is, try to move one of the atoms a little bit so that they are no longer linear and save this new geometry as the guess of TS. Good luck! Feb 14, 2013 Zhenggang Xu · Texas A&M University @Michelle, you could find the transition state with smaller basis set, right? So you can just read the checkpoint file and make a regular transition state searching by opt=(ts, readfc, noeigentest) with larger basis. If it still fails, I guess it is because larger basis set has larger expansion ability, which lead to a geometry slightly different from the one obtained from smaller basis. How does the transition state look like? Does it contain some part in which you could find three atoms staying linear? Feb 15, 2013 All Answers (25) Sunwoo Kang · Samsung Display, South Korea 1st,. you must check the optimized molecular structure with gaussview or other visualizer programs. 2st. If you cannot
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 5 16:49:25 2014. Does anyone have an idea of what this means and how to solve it? My input file can be found as an attachment. opt+freq.txt Topics Gaussian (Software) × 765 Questions 304 Followers Follow Gaussian × 886 Questions 300 Followers Follow DFT Calculations × 713 Questions 4,650 Followers Follow Ab Initio https://www.researchgate.net/post/A_gaussian_error_error_in_internal_coordinate_system_when_I_was_doing_qst3_jobs1 Calculations × 292 Questions 2,781 Followers Follow Computational Chemistry × 1,012 Questions 6,563 Followers Follow Feb 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 https://www.researchgate.net/post/Anyone_help_with_a_solution_to_a_Gaussian_calculation_error 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 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 · Feder
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