Subject: g98: excited state densities via TDDFT ?

From: Johannes Weber <[email-masked]>
Date: Wed, 14 Aug 2002 17:32:51 +0200 (MET DST)

Dear CCL members, 

I have a general question:

Is it possible to calculate electron densities of excited states
and/or excited state spin densities 
and/or transition densities with the TDDFT method ?

With respect to the TDDFT implementation in g98 this general question
splits up into several concrete questions:   

Which density (ground state or excited state) will be written to the
checkpoint file if I specify the DENSITY keyword in the route section
together with TD(Root=1) ? -- 
The g98 manual is not very explicit about this point.  If I look at the
formatted checkpoint file I find two densities, named the "Total SCF
Density" and "Total CI Rho(1) Density". What densities are given here? 
I was not able to extract the Total CI Rho(1) Density with the cubegen
utility. Is this possible? 

Thanks in advance for all answers. If there is interest I will summarize
them, of course.

With kind regards, :-)ohannes

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