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?
University of Manchester,
Department of Chemistry,
Tel: 0161 275 4699.
Fax: 0161 275 4598.