[CP2K-user] [CP2K:19308] Re: Use geometry optimization results for vibrational analysis

[Matt Watkins]

Hi Stanislav,
there is nothing immediately doable, I don't think. 
In principle, the approximate hessian you get from BFGS optimizer could be 
used to provide an approximate guess and the mode tracking vibrational 
solver used. But it hasn't been done and I have no idea how effective it 
could be. I don't think you can get anything useful from the previous 
forces during optimization.
Matt
On Monday, 11 September 2023 at 19:18:08 UTC+1 Станислав Бачурин wrote:

> Good day everyone!
> I want to perform vibrational analysis after geometry optimization. In the 
> manual I've already find how to feed the final geometry to the vibrational 
> analysis (FARMING section). But can I use other intermediate files to not 
> perform forces recalculation? Any reference would be helpful.
>
> Thanks for answers.
>

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