CCL:G: emission spectra
- From: "aloysius bella a"
- Subject: CCL:G: emission spectra
- Date: Wed, 4 May 2011 01:47:37 -0400
Sent to CCL by: "aloysius bella a" [aloysius.bella++gmail.com]
i am doing tddft calculations for pi conjugated systems to find emission
spectra.To study this,i am following the gaussian user reference (http://www.gaussian.com/g_tech/g_ur/k_scrf.htm,) in
that,there are 7 steps are given to find emission spectra.I could proceed all
the steps that are given for the sample molecule(acetaldehyde).
But in my case, i am struggling to proceed the 4th step. I dont know how to
modify the torsional angle for my molecule. Is there any thumb rule to perturb
the molecule? What should i do to proceed further? Kindly reply. Lot of thanks