From Darren.Andrews-: at :-man.ac.uk  Tue Feb 20 13:48:25 1996
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Date: Tue, 20 Feb 1996 18:27:54 +0000
To: chemistry&$at$&www.ccl.net
From: Darren.Andrews: at :man.ac.uk (Darren Andrews)
Subject: DFT and ROHF in G92


I am trying to perform a DFT calculation using Gaussian92 + DFT on a system
with a doublet.  When I calculate this using the keywords BLYT/6-31G** it
seems to go into a UHF calculation i.e., S**2 is not equal to 0.75. I want
to use a restricted open shell calculation in order to compare the energies
with a calculation on the singlet.  Does anyone know how this is done?


Darren Andrews.

University of Manchester,
Department of Chemistry,
Oxford road,
Manchester.
M13 9PL.

Darren.Andrews ":at:" man.ac.uk
PGP: 512/A971A9

Tel: 0161 275  4699.
Fax: 0161 275 4598.