[Wien] TDDFT in Wien2k

[Jonas Baltrusaitis]

Can Wien2k perform calculations similar to those performed by other software packages in gas phase, e.g. TDDFT absorption/emission, where geometry is optimized in ground state and vertical excitation calculated for absorption and then geometry optimized in excited state and vertical emission calculated again to get emission properties? I've been doing this way but now I know certain crystal structures and I would rather use crystalline calculations. 
I take that x-ray emission/absorption calculations in Wien2k as one of the features is not what I am talking about above?

Any related references would help, also

thanks

Jonas



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100531/38e6e17d/attachment.htm>