Subject: reading in orbitals

From: Eva Bölter <eva.berssen ^^^ mail.uni-oldenburg.de>
Date: Mon, 14 Feb 2005 13:29:57 +0100

Hello everyone!

I read an article about calculating the magnetical coupling in a  
Cl2Ti-O-TiCl2-Komplex. In one part is says:

"...the clorine is not allowed to occur during the calculation. This is  
accomplished by taking the orbitals of chlorine character obtained from  
the RHF triplet wave function and inserting them into the unrestricted  
high spin and broken symmetry low spin wave functions."

How can I do this and is this possible with GAUSSIAN too? The authors did  
not mention the Programm they calculated with.

Greetings and thank you.
Eva