CCL:G: Reply: G: Dipole moment in excited state by G09



 Sent to CCL by: "shabbir  Muhammad" [agri_chemist{}yahoo.com]
 Dear all I got the answer from Gaussian tech.team about above stated problem and
 want to share with all my computational colleagues. here under is their the
 reply from G09 team;
 Thank you Muhammad Shabbir for giving us a chance to comment.
 You are correct G09 can compute the dipole moment for
 the excited state using TD-DFT with the route you give below.
 If you look at the top of the population analysis you will find
 **********************************************************************
 Population analysis using the CI density.
 **********************************************************************
 to indicate which density was used. For the ground state this would be
 SCF and CI includes CIsingles, TD-DFT and other CI methods.
 Properties like the dipole moment, Mulliken charge distribution
 etc will use this density.
 Note that this will be done for the first structure in the
 optimization and the last. The final case will correspond to the optimized
 excited state structure. The first could be a vertical excitation if
 the initial geometry was the ground state optimized structure.>
 agri_chemist_._yahoo.com"  wrote:
 >
 > Sent to CCL by: " [agri_chemist%a%yahoo.com]
 > Thank you dear Dr Ponnadurai for your value adding suggestion. I have
 already sent them message and waiting for reply...
 >
 > > Sent to CCL by: "Dr Ponnadurai Ramasami"
 [ramchemi%%intnet.mu]
 > > why don't you contact Gaussian help/support?
 > >
 > > ----- Original Message -----
 > >
 > > Subject: CCL: Dipole moment in excited state by G09
 >
 > > > Dear CCL users,
 > > > We are using G09 and I want to calculate the change in dipole
 moment
 > > > between ground state and first excited state. I used the
 > > > command line #P Opt TD (Dirict,Singlet) B3LYP/6-31G* Current =
 Density
 > > > test.
 > > > Can I say that the dipole moment of this optimized structure is
 in its
 > > > first excited state?
 > > > Or any other keyword or precautions to calculate the dipole
 moment in
 > > > excited state with G09 because its very new version?
 > > >
 > > > I will be appreciating for this act of kindness.
 > > > Looking forward to here about this topic.
 > > >
 > > > Regards
 > > >
 > > Shabbir Muhammad
 > > >
 > > >
 > >
 > >
 >
 >