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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 281 | 07 Aug 2006, 09:08 AM CEST | marcelswart | My experience with ADF and TransitionStates is that you need a good guess for the TS structure, and a good starting Hessian as well.
If you don't have a good guess for the TS structure, you could try to use the SADDLE approach in Mopac7, or select the highest point from a LinearTransit run in ADF where you go from reactant to product. For the starting Hessian, at the moment it is best to calculate the Hessian (using ANALYTICALFREQ) at the starting structure, and use Bofill for Hessian update scheme. In all cases when doing optimizations with ADF, better integration accuracy (at least 6 but preferably 7) leads to improved convergence properties. |
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Received on 2006-08-08 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET