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Article ID: 1079 - Last Modified: June 2, 2011

How do I treat open-shell singlets (diradicals) in Jaguar?

This depends on the level of theory you're using. For UHF/UDFT, include:

ioss=1

in the gen section. For ROHF/ROLMP2 use:

ihamtyp=2

Keywords: Jaguar, diradical, open shell

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