From owner-chemistry {*at*} ccl.net Mon Apr 30 18:06:00 2012
From: "Victor M Rosas-Garcia rosas.victor|gmail.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: prediction of fluorescence?
Message-Id: <-46819-120430174358-17132-XnKohn8YlVvx9BI8GNcv6g{=}server.ccl.net>
X-Original-From: "Victor M Rosas-Garcia" <rosas.victor||gmail.com>
Date: Mon, 30 Apr 2012 17:43:56 -0400


Sent to CCL by: "Victor M Rosas-Garcia" [rosas.victor/./gmail.com]
Hello everybody,

I was recently approached by a colleague, asking me if I could predict fluorescent behavior of a molecule. I understand that TD-DFT can be used for calculating excited states and things like UV-vis spectra, after a cursory review of the literature I have found some papers dealing with calculation of excited states of fluorescent molecules, but as far as predicting if a molecule will *actually* fluoresce, I don't know how to calculate this, or even if it is possible.  
The species of interest are around 300 amu, so probably I will not be able to do some super-duper cc-pV5Z calculations or the like.

Any pointers?

Victor