From owner-chemistry@ccl.net Mon Jan 24 11:22:01 2011
From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre(-)univ-provence.fr" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL: UV/visible spectra
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Date: Mon, 24 Jan 2011 16:23:25 +0100
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Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre{=}univ-provence.fr]
Have a look to Molcas, it can do everything you need.

Nicolas Ferre'
Laboratoire Chimie Provence
Universite' de Provence


2011/1/21 Dimitri Cavalcanti dimitricavalcanti::gmail.com
<owner-chemistry,+,ccl.net>:
> Dear CCL Readers,
>        We would like to calculate the UV/visible spectra of molecules that,
> to
> be properly described, may need more than a single determinant.
>        Our molecules might behave like, for example, NO and ozone that need
> two
> determinants to be correctly described in the ground state.
> We would like to perform a CASSCF or CASPT2 to obtain the excitation
> energies. However, the problem is that we would also like to calculate
> transition dipole moments and/or oscillator strengths from the ground
> state.
> Our molecules have, in general, no more than between ten and twenty heavy
> atoms, and most of them have less than ten.
>        Would any of you know a program that will enable us to obtain the
> results
> we are after: transition energies and dipoles and/or oscillator strengths
>> from a multiconfigurational ground state?
>        Thank you very much in advance.
>        Sincerely yours,
>                        Dimitri Cavalcanti
>
>
>