Dear all, An molecule is adsorbed on a surface. I just want to calculate the vibrational frequencies of the molecule (and a few atoms in the first layer). How can I fix the other atoms in the ph.x calculation? I found "nrapp", "nat_todo" in the INPUT_PH, but I don't know whether they can be used for this purpose, and how to use them. Thank you!
Yours sincerely, Ding
