Subject: computed and observed band positions

From: Tarek Mamoun El-Gogary <[email-masked]>
Date: Mon, 14 Oct 2002 15:30:50 +0200

Dear CCLERs,
I am doing a CI calculation on some oganic molecules to compute the UV-VIS
sepctrum. I found that:
1- poor agreement between computed and observed band positions
2- the AM1 band positions are closer to the observed ones than that
calculated using ab-initio method.

I am using G98.
Could anyone comment on these findings.

thanks sin advance
Tarek