Hello!
I have a question regarding to the vibrational frequencies calculations.
Is it posible in NWchem (and with RI-MP2 methofology) to compute the vibrational frequencies of only a selected set of atoms of a system. (For instance to compute only the vibrational modes associated to an adsorbed molecule).
I know that it is possible to do a constrained optimization over a selected group of atoms with the SET variable:
set geometry:actlist atom1 atom2... atomx
is there something similar for thre freqs?
Thanks in advance...
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