TDDFT and periodic boundary methods
Gets Around
8:14:34 PM PDT - Thu, Aug 2nd 2012
Is there any chance to perform TDDFT in combination with periodic boundary methods, e.g. TDDFt optimize surface+adsorbed molecule?

thanks

Jonas

Forum Vet
9:02:39 AM PDT - Fri, Aug 3rd 2012
Jonas,

This functionality is currently not available in NWChem. We are planning to implement TDDFT in the periodic code in the near future. As an alternative, you may be able to use the cluster approach combined with embedding methods in NWChem.

Thanks,

Bert


Quote:Jbaltrus Aug 3rd 3:14 am
Is there any chance to perform TDDFT in combination with periodic boundary methods, e.g. TDDFt optimize surface+adsorbed molecule?

thanks

Jonas


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