[CP2K-user] [CP2K:16169] Re: Methanol in Ar lattice

[Marcella Iannuzzi]

Dear Sumit, 

The PW cutoff of 100 is for sure far too low. 
>From the coordinates in the *mol file it looks like the water molecule is 
dissociated in three fragments, i.e. it is not a water molecule anymore. 

Regards
Marcella


On Tuesday, November 2, 2021 at 7:04:11 PM UTC+1 sumitag... at gmail.com wrote:

> Hello everyone,
>
> I am interested in doing vibrational analysis for small molecules (Such as 
> H2O) in some inert gas lattice (Argon matrix/lattice) to see the effect of 
> these gases on the vibrational mode of H2O. 
>
> Before this I have already done cell optimization for my argon lattice 
> (3x3x3 fcc lattice). After this I remove one argon molecule and add one H2O 
> in this lattice. After that I run the geometry optimization for this 
> system. This is how I prepared my system to run vibrational analysis. 
>
> Now I run the vibrational analysis only for those modes which are 
> related to the H2O (which are 108 109 110). I am getting very strange 
> frequencies for H2O.  There is no bending mode which should come around 
> 1600 and there are other modes which are having very high frequencies. 
> Since there should only be three modes for water ( bending, asym stretch 
> (~3650), and sym stretch(~3750)). I don't know where I am doing wrong. My 
> input and out files are attached.
>
> Please help me with this!!!
>
>
> Thanks,
> Sumit
>
>
>

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