CCL:G: Unpaired electrons (not high spin)

[Georg Lefkidis <lefkidis() physik.uni-kl.de>]

 Sent to CCL by: Georg Lefkidis [lefkidis(_)physik.uni-kl.de]
Thank you all for yor answers, but I probably did not express my self
 correctly.  I don't want to calculate a high spin state. In fact I want
 to
 calculate a low state of multiplicities 1 and 3, but with 4 upaired
 electrons.  In other words the antiferromagnetic exchange coupling of
 two
 d^8 transition metal ions. After I sent my first message I discovered a
 similar case in the G03 official news letter. Here is the address
 
 http://www.gaussian.com/g_news/sum05/newsletter_g03_tips.htm
 
 I woneder now, whether it is possible to extend this to, say, a four
 ion
 modell..
 
 Regards
Georg
 
>  Sent to CCL by: "Abrash, Samuel" [sabrash : richmond.edu]
>  I think you just set the multiplicity to 3, i.e. in the line preceding the input
>  geometry instead of 0 1, indicating a charge of 0 and a multiplicity of 1 you'd
>  put 0 3 (charge 0, multiplicity of 3).
>  Best,
>  Sam
>  
>  	-----Original Message-----
>  	From: Georg Lefkidis lefkidis : physik.uni-kl.de [mailto:owner-chemistry###ccl.net]
>  	Sent: Fri 1/20/2006 11:29 AM
>  	To: Abrash, Samuel
>  	Cc:
>  	Subject: CCL:G: Unpaired electrons (not high spin)
>  
>  	Sent to CCL by: "Georg Lefkidis" [lefkidis=-=physik.uni-kl.de]
>  	Hi,
>  	does anyone know whether it is possible to explicitely ask for unpaired
>  	alpha and beta electrons in Gaussian? I mean except CASSCF.
>  	Georg Lefkidis
>  	--
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