Subject: Spin Contamination

From: "Darren Chiari" <[email-masked]>
Date: Thu, 29 May 1997 15:35:41 +0000

I am running qm calculations on hydrocarbon radicals using SPARTAN.

Many of my jobs are returning <S**2> values of up to 1.4, hence spin
contamination.

Can anyone point me to a good reference which explains what spin contamination
is and possible ways to reduce it.

Thanks Darren.