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vibrational frequency of H-D molecule
Posted: Tue Jan 12, 2021 12:07 pm
by musharaf_vasp
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
Re: vibrational frequency of H-D molecule
Posted: Wed Jan 13, 2021 8:56 am
by henrique_miranda
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
Re: vibrational frequency of H-D molecule
Posted: Wed Jan 13, 2021 5:05 pm
by musharaf_vasp
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
Re: vibrational frequency of H-D molecule
Posted: Wed Jan 13, 2021 10:09 pm
by henrique_miranda
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