Subject: Predict Color Using DMol?

From: [email-masked] (JieYuan,Chemistry,U.Cincinnati)
Date: Thu, 14 Apr 1994 15:01:58 EDT

Hi!

	Can you predict the color of a compound using DMol?

	I know you can calculate the electronic orbitals.  Isn't it true that
one can derive the absorption bands based on the knowledge of the orbitals? 
Color of a substance is the unabsorbed lights that passes through it.  Does
DMol have such tools in it?  Will Biosym develop such tools in the near future?

	Thanks a lot!

===== Jie Yuan === Chemistry === U. Cincinnati === [email-masked] =====