Resonance Raman using excited-state gradient

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Forum Regular

2:35:12 PM PDT - Fri, Aug 24th 2012
Hi, Yes. This can be done. I recommend using the 6.1.1 version which you can download from the download link of the NWChem webpage. Check the properties section in the manual for the keywords relevant to this: http://nwchemgit.github.io/index.php/Release61:Properties Let me know if there are any issues. Best wishes, -Niri Govind niri.govind@pnnl.gov