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Date: Mon, 15 May 2006 18:05:07 +0800 (CST)
From: wanglm@scut.edu.cn
Subject: [NWCHEM] UHF for Singlet State
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Sear Users:

Is there a way of doing UHF (based) calculations for singlet state species? I knew this could be done in Gaussian and Molpro, but I could not find a hint for NWchem from the manual.

Another question: (how) can we output the <S2> for UHF (based) calculations ?

Thanks

Liming