TDDFT for exited state Raman
Just Got Here
9:41:40 PM PDT - Mon, Apr 16th 2012
Hi,
I am planning to learn NWCHEM. I have seen Schwartz's group has used it to calculate Raman usingTDDFT calculation. But they mentioned they used AOResponse module for that. Is it available with NWCHEM or one needs to modify by his one?
For your reference the paper title is "Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies"
Thanks in advance.
regards.
Partha.

Forum Regular
11:10:55 AM PDT - Tue, Apr 17th 2012
Hi Partha,

Yes. It is available in our NWChem 6.1 version.

Best regards,
-Niri Govind

niri.govind@pnnl.gov


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