[CP2K:1064] Locating TS

Teodoro Laino teodor... at gmail.com
Wed May 21 07:39:30 UTC 2008


On 21 May 2008, at 09:20, ilya wrote:

> As I understand conjugate gradient methods are not suitable for TS
> optimizations? Or I am wrong.
Yes.. you're wrong..
instead of the "plug and pray" algorithm why don't you have a look at  
the regtest files?
this will make you save a considerable amount of time..

> And the main question: Is TS location algorithm implemented (the input
> section is present so I guess yes??) ?
Yes! it is implemented and we are still fully validating it..
Of course CG are not the best strategy.. LBFGS would perform much  
but at the moment that's it.


p.s.: let me stress one important thing.. a section may even be  
present but there's no
guarantee that the method works or is bug free.. 
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