From owner-chemistry@ccl.net Tue Jan 3 17:31:00 2012 From: "Benjamin Stein benjamin.w.stein]*[gmail.com" To: CCL Subject: CCL:G: NIR Spectra Simulation Message-Id: <-46109-120103172639-4549-bLh7h+6wlD4Roe020u5nzg-,-server.ccl.net> X-Original-From: Benjamin Stein Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 3 Jan 2012 15:26:30 -0700 Mime-Version: 1.0 (Apple Message framework v1251.1) 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, > Arindam> >