Subject: Re: CCL:UHF vs. ROHF ???

From: sergiusz kwasniewski <[email-masked]>
Date: Fri, 17 Nov 2000 12:23:43 +0100 (MET)

Hi,

as far as I remember with ROHF you don't make a difference between
alpha-MO's and beta-MO's. But it enables you to have one or more
unpaired electrons put in the highest bonding MO's/lowest virtual
MO's.

UHF on the other hand distinguishes alpha and beta-MO's for all
MO's. Hope this helps..

Sergiusz

___________________________________________________

	Sergiusz Kwasniewski
	LUC SBG/TS
	Universitaire Campus Gebouw D
	3590 Diepenbeek
	BELGIUM

	tel(direct): 032 (0)11/268315
	fax	   : 032 (0)11/268301
	email      : [email-masked]
	http://www.luc.ac.be/Research/TheoChem
___________________________________________________