[Pw_forum] transition state

[Stefano Baroni]

On Apr 30, 2007, at 6:16 PM, ÇÍÓÇä ÚÑíÞÇÊ wrote:

> Thank you for replaying ,NEB take much time I`m trying
> to built potential surface by taking many scf
> calculations for different position for reactant by
> changing the bond length ,angles and distance ,and
> then I`ll try to find saddle point .Is this way is
> correct ,how could I know that the atomic position are
> wrong .

if there was any other (much) simpler way of locating the saddle  
point, noone would be so silly to do NEB ... I am afraid, Ihsan, that  
there are very few other options ...

> Thanks
> Ihsan

Ihsan who? from where?

Stefano Baroni
SISSA - Trieste

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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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