[CP2K-user] [CP2K:16197] Re: Methanol in Ar lattice

[sumit agrawal]

Hii,

Thanks for suggestion!!!

On Wed, Nov 3, 2021 at 1:45 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

>
> 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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