From owner-chemistry@ccl.net Sat Jan 23 06:12:00 2010
From: "mi yang agri_chemist!^!yahoo.com" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: Dipole moment in excited state by G09
Message-Id: <-41101-100123061116-24522-0JmAIz969NwWaNOyo3GRzw[A]server.ccl.net>
X-Original-From: "mi  yang" <agri_chemist[A]yahoo.com>
Date: Sat, 23 Jan 2010 06:11:12 -0500


Sent to CCL by: "mi  yang" [agri_chemist(_)yahoo.com]
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

Miyang


From owner-chemistry@ccl.net Sat Jan 23 07:48:01 2010
From: "Dr Ponnadurai Ramasami ramchemi__intnet.mu" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: Dipole moment in excited state by G09
Message-Id: <-41102-100123074616-25694-bzQCqE8FTruU3rS6kyKiyQ() server.ccl.net>
X-Original-From: "Dr Ponnadurai Ramasami" <ramchemi^intnet.mu>
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Date: Sat, 23 Jan 2010 17:11:33 +0500
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Sent to CCL by: "Dr Ponnadurai Ramasami" [ramchemi%%intnet.mu]
why don't you contact Gaussian help/support?

----- Original Message ----- 
> From: "mi yang agri_chemist!^!yahoo.com" <owner-chemistry.:.ccl.net>
To: "Ramasami, Ponnadurai " <ramchemi.:.intnet.mu>
Sent: Saturday, January 23, 2010 4:11 PM
Subject: CCL: Dipole moment in excited state by G09


>
> Sent to CCL by: "mi  yang" [agri_chemist(_)yahoo.com]
> 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
>
> Miyang>
>
>