Freq calculation with freeze atoms

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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...

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

No, there is not such an option. You probably could uncouple the vibrational modes of subsets of the system (though I don't think it would give you very realistic modes), but we do not have this capability in NWChem.

Bert

Quote: May 13th 11:17 am
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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