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Date: Thu, 25 May 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: How to search TS with CINEB method

Link	Post Time	Author	Message Excerpt
165	24 May 2006, 03:05 PM CEST	Alexei Yakovlev	Please check the ADF User's Guide sections http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page60.html and http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page58.html for description of the NEB parameters and GEOVAR specifications for NEB. As for the spring parameter choice, it determines stiffness of the spring that connects the images. The choice of the value depends on the stiffness of other bonds that are made or broken during the reaction. I came to the value of 0.06 for this particular example via trial-and-error. For other molecules different values will be better. A good value will make NEB converge quickly and a bad spring value may cause it to never converge. But I don't a have a recipe for choosing the right value because I do not have much experience with NEB. Regards, Alexei
166	24 May 2006, 03:05 PM CEST	Alexei Yakovlev	Sorry, I forgot to answer the question about convergence. The SCF and gradient convergence criteria are completely different things. They use different units so you cannot compare them directly. But in general, if you want tighter geometry optimization criterion, you should also use better integration accuracy and SCF convergence. Alexei

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Received on 2006-05-25 07:00:01