[CP2K-user] [CP2K:16161] Methanol in Ar lattice

[sumit agrawal]

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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