CCL: UV/visible spectra
- From: Nicolas Ferré
<nicolas.ferre{}univ-provence.fr>
- Subject: CCL: UV/visible spectra
- Date: Mon, 24 Jan 2011 16:23:25 +0100
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
>
>
>