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Message-ID: <46369040.3070602@gmail.com>
Date: Mon, 30 Apr 2007 19:56:32 -0500
From: Jeff Hammond <jeff.science@gmail.com>
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To: Da Gao <dagao06@gmail.com>
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Subject: Re: [NWCHEM] CCSD
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No, for a number of reasons, not the least of which is that the 
computation would be intractable.

You might want to look at GW and related theories for band structures 
calculations.

The following article discusses exact exchange in solids and may hint at 
some of the theoretical pathologies with CCSD band structure:

Jochen Heyd, Juan E. Peralta, Gustavo E. Scuseria, and Richard L. Martin 
J. Chem. Phys. 123, 174101 (2005).

Jeff

PS You might want to spend some time with Ascroft and Mermin before you 
sit down at the computer to run your band structure calculations with 
any method/code.

Da Gao wrote:
> Dear all,
> 
> I am wondering if the band structures can be calculated with CCSD in 
> NWChem ?
> 
> Thanks,
> 
> Da