TD-DFT - units of transition moment
Clicked A Few Times
1:55:09 AM PDT - Sat, Oct 24th 2015
Hi all,

Please could someone advise what units the transition moments printed for each root after a TD-DFT calculation are, please? It looks to me as though they are in A.U. (e a_0?), but I am not 100% certain.

Many thanks,

Mark

Forum Regular
2:49:25 PM PDT - Mon, Oct 26th 2015
The units are in au.

Best,
-Niri

niri.govind@pnnl.gov


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