gaussian error new curvilinear step not converged Van Buren Point New York

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gaussian error new curvilinear step not converged Van Buren Point, New York

I will re-try with calcall and see if that helps. You may have to use the Connection Editor to be sure there is one-to-one correspondence. Read our cookies policy to learn more.OkorDiscover by subject areaRecruit researchersJoin for freeLog in EmailPasswordForgot password?Keep me logged inor log in with ResearchGate is the professional network for scientists and researchers. I have already used the scan process to find the maximum energy of the molecule and use the opt=(ts,noeigen) to optimize the transition state.

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. Moreover, I would highly recommend calculating the force constants by using the CalcFC keyword. Is this because of a problem with the torsion angles selected, and is there a way around this? --------------------------------------------------------------------------------------- This usually happens when the fixed torsional or dihedral angles are far D01.     Regards,     Ailar Badri     -= This is automatically added to each message by the mailing     script =-     E-mail to subscribers: CHEMISTRY]=[ccl.net

The results from qst2 are error in internal coordinate system and error termination via Lnk1e in/pkg/chem/gaussian/g09c01/g09/l103.exe. ubuntu 10.04 LTS에... Let me know if the above is not clear enough. I gave a command B3LYP/6-311G** OPT scrf=(solvent=dmso) but it was showing error due to the "unbound enolic H".

The problem arises when I input modredundant. And, yes, I will send a completed output file if I do ever get one. Dec 3, 2012 Meilani Wibowo · University of Groningen I have already checked the input job file (same interatomic connections, charge, multiplicity, spin) but the result still error. In the first example, the code will crash in the first few ms of the clock time.Have a look at the starting geometry and make sure that Gaussian can move the

Jan 24, 2013 Allen Clabo · Francis Marion University This failure is just with the QST routine locating an initial guess for the TS. by SCF=qc) (see SCF keyword). rg-test2.gjf Dec 5, 2012 Allen Clabo · Francis Marion University G09 output...(same error you had, I think) rg-test2.out Dec 5, 2012 Meilani Wibowo · University of Groningen Dear Allen, I think Best advice for you i sto go to gaussview open structure and check all the labels.

Now is time to sit again to the problem make consistent atom labels for both initial and final states and then realise how atom labels will exchange in your envisaged process adidas アディ.. 2014 アウトドア ト... アウトドア ト.. 2014 글 보관함 2012/01 (1) 2011/03 (4) 2010/12 (1) 2010/09 (1) 2010/08 (2) 달력 « » 2016.10 일 월 화 수 목 금 토 Give it a try andsee what happens.Kerwin------------------------------------------------------------------2. What would be the best possible command for TS optimised energy calculation.

after 65 cycles Convg = 0.5851D-03 -V/T = 1.9657 S**2 = n_s2_dspn_1_b.gjf.out Dec 4, 2012 Sunwoo Kang · Samsung Display, South Korea Meilani Wibowo I checked your output file. If you'd like to send me your input file, I'll be glad to look at it and make any suggestions I can. From: Cory Pye To: Rudolf Herrmann Subject: Re: CCL:G98: VOCl3 problem: convergence criterion not metHello,your SCF is not converging.

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. Thank you. The following attachment is the output file for my calculation. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved.

By the way, I am doing uhf/6-31+g(d,p) - I think you save a lot of time optimizing first at a lower level (uhf) then at a higher one (mp2). May 1, 2015 Can you help by adding an answer? Scf=qc and scf(vshift=###) have also been useful in myexperience.More advice: once you get a good wavefunction, make a backup of thecheckpoint file, so if the wave function becomes corrupted in subsequentcalculations However,     my calculations always terminate with the following error almost     immediately after submitting the job:     Old curvilinear step not converged, using linear step:    

Theabove addition to your line turns off "VSHIFT". Thank you so much! Regards, Ashley Aug 28, 2013 Nayim Sepay · Jadavpur University Thank you Ashleyy and Shubhankar for your valuable conversations. I got the jobto complete in about 50 minutes running it in core on a linux boxwith a memory limit of 600MB but it this doesn't make sense toyou don't worry

rgreq-829363383ebc6a55da422da4680a2792 false CCL:G: Finding the transition state From: nico green Subject: CCL:G: Finding the transition state Date: Wed, 17 Jul 2013 09:27:33 -0300 I dont remember it the The simplest is scf(maxcyc=999) which increases the number ofcycles/iterations to 999 before the program "gives up" and prints theerrormessage. I have two reactant and two products and I optimized all the four structures to use QST2 . Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword).

Dec 4, 2012 Meilani Wibowo · University of Groningen Unreliable initial geometry, it means the initial structure is not the minima? New curvilinear step not converged. For QST2, note that you need two structures as input, the reactant and product of your reaction step. Thus, you need to do single point calculation without fermi option (after finishing optimization) if you want to see the molecular orbital energy level.

Please help me Ali Ahmadi peyghan sir. Please, check your Gaussian input job file. Join for free An error occurred while rendering template. Join for free An error occurred while rendering template.

Dec 5, 2012 Olga Dmitrenko · University of Delaware Dear Meilani, If you have a good guess for the initial TS, you can do it as you noted before using opt=(ts, rgreq-e825348e54ded23abd331163c9e3156d false For full functionality of ResearchGate it is necessary to enable JavaScript. that should beenough for your system.------------------------------------------------------------------------4. Read our cookies policy to learn more.OkorDiscover by subject areaRecruit researchersJoin for freeLog in EmailPasswordForgot password?Keep me logged inor log in with ResearchGate is the professional network for scientists and researchers.