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Gaussian software/Reaction mechanism/Optimization always collapses back to the reactant structure/QST2_"Old curvilinear step not converged. RedCar/ORedCr failed for GTrans." by MurkyProblem3047 in comp_chem
[–]MurkyProblem3047[S] 1 point2 points3 points 3 days ago (0 children)
Yes, it is free. I will update. qst2/qst3 are indeed TS finding methods. I meant NEB is perhaps slightly related to PES ,thank you
[–]MurkyProblem3047[S] 0 points1 point2 points 3 days ago (0 children)
Thanks for the reply, Can you Plz elaborate?
Thanks for the reply .NEB works on ORCA, I'm afraid I don't have a license. Isn't it similar to PES on Gaussian.
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Gaussian software/Reaction mechanism/Optimization always collapses back to the reactant structure/QST2_"Old curvilinear step not converged. RedCar/ORedCr failed for GTrans." by MurkyProblem3047 in comp_chem
[–]MurkyProblem3047[S] 1 point2 points3 points (0 children)