Is GIAO implemented in optical rotation with any gauge representation?
Clicked A Few Times
8:25:21 AM PDT - Thu, Sep 10th 2015
I'm wondering if the gauge independent atomic orbital (GIAO) works with optical rotation in NWChem.
Thank you for your reply.

Forum Regular
5:21:55 PM PDT - Thu, Sep 10th 2015
Hi Kyle,

Look at the TDDFT documentation. You can do this by specifying cdspectrum in the TDDFT block.

Best,
-Niri

niri.govind@pnnl.gov


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