CCL:G: NIR Spectra Simulation

[Benjamin Stein <benjamin.w.stein ~~ gmail.com>]

 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>
 >