CCL:G: Finding the transition state

I dont remember it the error looke  like that on the output, but when i started using the qst2 method i didnt know that i must compare reactants and products and confirm that every atom has the same label in both structures. I always prepare my inputs of qst2 with gaussview and use the mirror view of both structures to check that

Hope that helps

On 16/07/2013 12:27 PM, "Errol Lewars elewars * trentu.ca" <owner-chemistry.[].ccl.net> wrote:

Sent to CCL by: Errol Lewars [elewars_+_trentu.ca]
2013 July 16


"I have not a lot of experience working with theoretical methods, but something that worked to me in order to find transition structure is use the berny method (only TS initial guess needed) with the keyword NoEigenTest, otherwise I found this process very dificult."

I second that: I have *never* found that (otherwise good) method to work unless Opt is flagged with NoEigenTest; I suspect the need to add this is not generally known and is the cause of much trouble finding transition states. Try an input structure built using simply (?) chemical intuition. Try ratcheting up a TS from, say, rapid AM1 to the higher desired level .

E. Lewars
==




Juan Manuel mayerzmytm#%#gmail.com wrote:
Hello Ailar,

I have not a lot of experience working with theoretical methods, but something that worked to me in order to find transition structure is use the berny method (only TS initial guess needed) with the keyword NoEigenTest, otherwise I found this process very dificult

opt=(ts,noeigentest).......

best

Juan Manuel Arce


2013/7/12 Ailar Badri ailar121242363:-:yahoo.co.uk <http://yahoo.co.uk> <owner-chemistry]=[ccl.net <mailto:owner-chemistry]=[ccl.net>>


    Sent to CCL by: "Ailar  Badri" [ailar121242363-.-http://yahoo.co.uk" target="_blank">yahoo.co.uk
    <http://yahoo.co.uk>]
    Dear CCLers,

    I'm looking for transition state structure using qst2 command, but
    I have not been succeed so far. I tried many kinds of
    reactant/product structures to find the transition state. However,
    my calculations always terminate with the following error almost
    immediately after submitting the job:

    Old curvilinear step not converged, using linear step:
     SCX= 2.80D+01 DXMaxT= 5.30-317 SCLim= 0.00D+00 Fact= 0.00D+00
     RedCar/ORedCr failed for GTrans.
     Error termination via Lnk1e in
    /afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l101.exe
    <http://ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l101.exe> at
    Fri Jul 12 15:31:42 2013.

    I would be grateful if someone can help me. I am using Gaussian 09
    rev. D01.

    Regards,
    Ailar Badri



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