From owner-nwchem-users  Tue May 14 12:38:24 2002
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Date: Tue, 14 May 2002 12:29:24 -0700
From: Edoardo Apra` <edoardo.apra@pnl.gov>
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To: Qin Wu <qinwu@chem.duke.edu>
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Subject: Re: carbon dimer
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Qin
are you using this options:
odft
max_ovl
?
Edo

Qin Wu wrote:

>Hi,
>
>I did a blyp calculation of C_2 (carbon dimer, singlet) with 6-31G* basis 
>set.  It can be completed.  But the problem is the HOMO enery is higher 
>than the LUMO energy.  Does anyone know the reason?  Thanks for help.
>
>Sincerely, 
>Qin
>  
>


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Edoardo Apra` - PNNL - Battelle Blvd - Richland, WA 99352, MS K1-96
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