There are analytical first, and I think analytical second derivatives, for CIS
in Gaussian.
Also, there are analytical first derivatives for TDDFT in
TURBOMOLE.
Cheers,
John McKelvey.
On Sun, Mar 30, 2008 at 6:51 AM, Jerome Kieffer jerome.Kieffer#terre-adelie.org
<owner-chemistry[a]ccl.net> wrote:
Sent to CCL by: Jerome Kieffer [jerome.Kieffer#terre-adelie.org]
> Could you please tell me how could I simulate the emission spectrum of a
system with Gaussian03? Exactly what commands should I include in the route
section in order to do this with TDDFT and CIS? In addition, could I have the
emission spectrum using GaussSum? In the G03 manual it is not clear how one can
study the S1 instead of S0 state with TDDFT or CIS. What commands should be
included in the route section (td(Root=1)?)
Hello,
I think this is really difficult as S1 state generated by photo
excitation (or whatever) will relax and there are little tools to allow
geometry optimization of the exitated state (no analytic gradients in
TDDFT).
I could be wrong ... thus very interested by the solution.