CCL: charge densities

[Tanja van Mourik <t.vanmourik~at~ucl.ac.uk>]

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
    http://www.chem.ucl.ac.uk/people/vanmourik/index.html
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