Subject: CCL: charge densities

From: Tanja van Mourik <t.vanmourik~at~ucl.ac.uk>
Date: Sat, 31 May 2003 13:24:57 +0100 (BST)

Hi CCL'ers,

I would like to compute highly accurate charge densities for atoms. 
Gaussian can calculate densities (for population and other analysis 
procedures), but if I understand the manual correctly, this can only be 
done for MP2, MP3, MP4(SDQ), QCISD, CCD, CCSD, CID and CISD and SAC-CI 
methods. I would like to have densities for methods that include triple 
excitations, like CCSD(T). As far as I am aware, Molpro and NWChem also 
do not calculate densities for highly correlated methods. Is there a
theoretical reason why these programs do not compute densities for,
say, CCSD(T) or CCSDT? Would it be at all possible?  And if so, does 
anybody know a program that can compute charge densities for highly 
correlated methods?

Thanks a lot,

Tanja
-- 
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   Tanja van Mourik                                                
   Royal Society University Research Fellow
   Chemistry Department 
   University College London  phone:  +44 (0)20-7679-4663      
   20 Gordon Street          e-mail: work: T.vanMourik~at~ucl.ac.uk 
   London WC1H 0AJ, UK               home: tanja_van_mourik~at~btopenworld.com

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