Subject: Re: CCL:Spin Contamination

From: "Hui-Hsu (Gavin) Tsai" <[email-masked]>
Date: Thu, 29 May 1997 07:31:14 -0500

Hi, Darren:

    Please try to mix the HOMO and LUMO to reduce it.

Hui-Hsu (Gavin) Tsai

----------
> From: Darren Chiari <[email-masked]>
> To: [email-masked]
> Subject: CCL:Spin Contamination
> Date: Thursday, May 29, 1997 10:35 AM
> 
> 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.
> 
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: [email-masked]
> -- Original Sender From: Address: [email-masked]
> [email-masked]: Everybody | [email-masked]:
Coordinator
> [email-masked]: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net
73
> Anon. ftp: www.ccl.net   | [email-masked] -- archive search
>              Web: http://www.ccl.net/chemistry.html 
>