vibrational frequency of H-D molecule

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musharaf_vasp
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vibrational frequency of H-D molecule

#1 Post by musharaf_vasp » Tue Jan 12, 2021 12:07 pm

Hi
How to calculate the vibrational frequency of H-D molecule using VASP.
How to incorporate the POTCAR file for H and D isotopes.

Thanks in advance
Sincerely
SMA

henrique_miranda
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Re: vibrational frequency of H-D molecule

#2 Post by henrique_miranda » Wed Jan 13, 2021 8:56 am

Assuming that D stands for the deuterium isotope of the hydrogen atom you can follow the advice given here:
https://www.vasp.at/forum/viewtopic.php?f=4&t=71

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Re: vibrational frequency of H-D molecule

#3 Post by musharaf_vasp » Wed Jan 13, 2021 5:05 pm

Thank you. I knew it,
But what I wanted to know is that if both Hydrogen and Deuterium is present as a single H-D molecule then
how to incorporate the POTCAR for both H and D together

Regards
SMA

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Re: vibrational frequency of H-D molecule

#4 Post by henrique_miranda » Wed Jan 13, 2021 10:09 pm

I am not sure I understand your question.
Are you asking how to perform a calculation with two POTCARS?
You just need to concatenate them:
https://www.vasp.at/wiki/wiki/index.php/POTCAR

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