From owner-chemistry -8 at 8- ccl.net Fri Feb 18 16:06:00 2011
From: "Jim Kress ccl_nospam*_*kressworks.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL:G: calculated emission spectra help
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X-Original-From: "Jim Kress" <ccl_nospam[]kressworks.com>
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Date: Fri, 18 Feb 2011 15:16:13 -0500
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Sent to CCL by: "Jim Kress" [ccl_nospam|-|kressworks.com]
Try ORCA.  It's easier to use, faster and has an integrated spectrum
methodology that's more accurate and has better support.

http://www.thch.uni-bonn.de/tc/orca/

Jim


> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com=-=ccl.net [mailto:owner-
> chemistry+ccl_nospam==kressworks.com=-=ccl.net] On Behalf Of
> quartarolo++unical.it
> Sent: Friday, February 18, 2011 3:37 AM
> To: Kress, Jim 
> Subject: CCL:G: calculated emission spectra help
> 
> 
> Sent to CCL by: quartarolo^-^unical.it
> Hi,
> for an example of emission calculation including solvent effects, you
> can look directly at:
> http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
> 
> domenico
> 
> Chemistry Dept, UNICAL (Italy)
> 
> 
> 
> Quoting "Bradley Kenneth Welch bwelch5_-_slu.edu" <owner-
> chemistry..ccl.net>:
> 
> >
> > Sent to CCL by: "Bradley Kenneth Welch" [bwelch5:_:slu.edu]
> > Deal CCL readers,
> >
> >
> > I'm having trouble calculating the emission spectra for some
> > metallocarboranes in the gas phase with Gaussian 09. I know for the
> > absorption part of the spectra you want to run a single point with
> > TDDFT on the ground state equilibrium geometry. I am at a loss on
> > how I would calculate the emission part of the spectra.
> >
> >
> > Bradley Welch
> > Saint Louis University
> > St.Louis, MO
> > Room 218>
> >
> 
> 
> 
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