Question for calculation of water layer on Pt metal surfaces

Chanwoo Noh eric... at
Thu Oct 20 10:14:29 UTC 2016

Dear Conrad,

I am sorry that I missed to mention the important points you pointed out.
My goal of the study is to calculate the IR vibrational spectrum of 
hydronium ion and water on Pt(111) metal surface.
It is necessary to perform geometry optimization before calculating 
vibrational specturm, so I asked about calculating geometry optimization.

In addition to the system I mentioned above, I will also calculate the 
system in which the number of water layer is two or three, and I will 
compare the IR spectrum of those systems.

Best regards,
Chanwoo Noh
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