[Wien] Transition-State/NEB Calculations

[Laurence Marks]

Dear Victor,

Thanks for the email. The very specific question I am asking is whether it
is "well known" with Vasp, Ab-init, Gaussian etc that one needs "good"
parameters such as k-mesh etc for the transition state. I am hoping that
there are people who have done NEB (for instance) calculations on this
mailing list.

On Fri, Jun 15, 2018 at 8:14 AM, Víctor Luaña Cabal <
victor at fluor.quimica.uniovi.es> wrote:

> * Laurence Marks <L-marks at northwestern.edu> [2018-06-15 07:49:51 -0500]:
> > Dear All,
> >
> > I am part way through developing new code for transition-state (TS)
> > calculations. I observed one thing which may be "well-known" with other
> > codes; since currently WIen2k cannot do such calculations I have no
> > experience. The observation is that at/near the TS one needs a fairly
> good
> > k-mesh, just using gamma fails. (This may be a Wien2k phenomenon.) Has
> > anyone heard of this?
>
> Prof. Marks,
>
> I have no experience in solid state calculations but, regarding
> molecules, it is kind of normal that TS become problematic to find.
> In a minimum all gradient paths arrive to the critical point you are
> looking for. In a TS you have gradient paths coming to but also a
> gradient line escaping from the critical point.
>
> Under "morse theory gradient flow" you will find scores of material.
>
> Good luck developing the TS code! It will be a much appreciated addition
> to wien2k, imho.
>
> Best regards,
>              Víctor Luaña
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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