CCL: Transition Dipole Moment between excited states with Gaussian 03
- From: "Sina Türeli"
<sinatureli-#-gmail.com>
- Subject: CCL: Transition Dipole Moment between excited states with
Gaussian 03
- Date: Wed, 24 Oct 2007 01:38:27 +0300
There are two programs I have used extensively for such calculations.
One is arguslab (which is free) and the other is gaussian. Their
Zındo/s methods give results that are quite close to each other (I
think they collaborated with each other while creating these methods I
am not sure). In gaussian 98 I am using, you have do an energy
calculation with Zindo method. You can specify the details such as
which states should be calculated etc (that is I am using gaussview to
see this window).
In arguslab, you simply open your molecule go to calculations
at the top menu and choose UV/VIS spectrum then again you specify the
details and do your calculations. For small organic molecules
literature states using a search space of about 5/5 while for larger
ones 10/10 or 15/15 may be needed. Although quantitatively it might not
always give exact results, CI methods are known for their qualitative
success.
And in the output files created by each of these programs, you
will see the transition dipole moment associated with the specific
abosrbances.