From owner-chemistry@ccl.net Sat Oct  5 08:23:00 2013
From: "Domenico Quartarolo quartarolo/a\unical.it" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: state specific solvation
Message-Id: <-49219-131005074114-1079-adt7VlczUyYyJAHbkK4vKw|a|server.ccl.net>
X-Original-From: "Domenico  Quartarolo" <quartarolo[-]unical.it>
Date: Sat, 5 Oct 2013 07:41:12 -0400


Sent to CCL by: "Domenico  Quartarolo" [quartarolo]-[unical.it]
Dear All,
I would like to know if, in Gaussian09, the state-specific approach for the calculation of vertical excitation energies in solution, can be used only with the scrf=PCM keyword or with other solvent continuum models (e.g c-pcm).
Best Regards
Quartarolo Domenico


From owner-chemistry@ccl.net Sat Oct  5 13:14:01 2013
From: "Christopher Cramer cramer!^!umn.edu" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL:G: state specific solvation
Message-Id: <-49220-131005131155-8338-utj3n+EtNhiPXOFd6OXpDQ__server.ccl.net>
X-Original-From: Christopher Cramer <cramer++umn.edu>
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Date: Sat, 5 Oct 2013 12:11:48 -0500
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Sent to CCL by: Christopher Cramer [cramer..umn.edu]
To run a state-specific calculation of a vertical excitation energy in solution using Gaussian, may I recommend VEMGauss, with instructions, manual, license, etc. available here:

http://comp.chem.umn.edu/vemgauss/

and the Vertical Excitation Model described in

Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; Scalmani, G.; Frisch, M. J. "Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model" Chem. Sci. 2011, 2, 2143 (doi:10.1039/c1sc00313e).

Best regards,

Chris Cramer

On Oct 5, 2013, at 6:41 AM, Domenico Quartarolo quartarolo/aunical.it wrote:

> 
> Sent to CCL by: "Domenico  Quartarolo" [quartarolo]-[unical.it]
> Dear All,
> I would like to know if, in Gaussian09, the state-specific approach for the calculation of vertical excitation energies in solution, can be used only with the scrf=PCM keyword or with other solvent continuum models (e.g c-pcm).
> Best Regards
> Quartarolo Domenico> 
> 

--
Christopher J. Cramer
Elmore H. Northey Professor and
  Associate Dean for Academic Affairs
University of Minnesota
Department of Chemistry and
  College of Science & Engineering
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