are you talking about molecules or solids? In elk you can calculate phonon dispersions, so yes, you can calculate vibrational energies. But I'm not sure how well this works for molecules.
Cheers,
Markus
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Hi all,
I am a newbie to ELK.
Could someone tell me if it is possible to use ELK to calculate the vibrational energy? Thanks!
Cheers,
Yun
Hi Yun,
are you talking about molecules or solids? In elk you can calculate phonon dispersions, so yes, you can calculate vibrational energies. But I'm not sure how well this works for molecules.
Cheers,
Markus