From owner-chemistry@ccl.net Tue Jan  3 19:24:00 2012
From: "Jim Kress ccl_nospam]![kressworks.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: NIR Spectra Simulation
Message-Id: <-46110-120103190938-18489-cf67UhEWWKfZFmkMc4eHiw~~server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam|a|kressworks.com>
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Date: Tue, 3 Jan 2012 19:09:26 -0500
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Sent to CCL by: "Jim Kress" [ccl_nospam(a)kressworks.com]
Take a look at ORCA

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 Benjamin Stein benjamin.w.stein]*[gmail.com
> Sent: Tuesday, January 03, 2012 5:26 PM
> To: Kress, Jim 
> Subject: CCL:G: NIR Spectra Simulation
> 
> 
> Sent to CCL by: Benjamin Stein [benjamin.w.stein.,+,.gmail.com] Hi Arindam,
> 
> For NIR electronic transitions, TDDFT can work pretty well (depending on
the
> system, of course). If that is what you're after let me know, I have a bit
of
> experience in dealing with TDDFT of NIR electronic transitions.
> 
> What I'm guessing you're looking for are NIR vibrational
> (overtone/combination) prediction, and unfortunately this is a tricker
> problem (unless you're willing to use the harmonic approximation, which is
> quite poor when dealing with overtones). Gaussian can do anharmonic
> calculations, but they are very time consuming. Also GAMESS has some nice
> functionality in this area as well (VSCF) but again, these are expensive
> calculations.
> 
> Take a look at some previous ccl discussions:
> http://www.ccl.net/cgi-bin/ccl/message-new?2011+10+19+002
> http://www.ccl.net/cgi-bin/ccl/message-new?2009+03+16+003
> http://www.ccl.net/cgi-bin/ccl/message-new?2007+12+15+004
> 
> Hopefully someone else could chime in on the overtone/combination
> vibrational calculations?
> 
> Good luck,
> Ben
> 
> 
> On Jan 3, 2012, at 12:05 PM, Arindam Ganguly arindamganguly%x%gmail.com
> wrote:
> 
> >
> > Sent to CCL by: "Arindam  Ganguly" [arindamganguly .. gmail.com] Hi
> > CCL Users, Wishing you all A Very Happy New Year. Could any one of you
> > suggest a NIR Spectral Simulator? I know Gaussian 03W can perform
> > IR/Raman simulations. Thank you.
> >
> > Sincerely,
> > ArindamTo
> recover the email address of the author of the message, please change the
> strange characters on the top line to the ,+, sign. You can also look up the
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> Original-From: line in the mail header.>