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Re: New feature in Aimall

Alex Granovsky
gran@classic.chem.msu.su


Dear Vyacheslav,

as far as I understand, the core density function cannot
be deduced from the ECP itself. Frankly, I do not see any
acceptable solution how one could unambiguously define this
function, moreover, it should slightly depend on the particular
type of computations. Finally, there are ECPs that do not
correspond to any well-defined core density function at all - e.g.,
some ECPs for Lanthanides.

Regards,
Alex


On Mon Nov 1 '10 12:02pm, Vyacheslav wrote
------------------------------------------
>Hi,
>in comments to the 10.10.11 version of Aimall (http://aim.tkgristmill.com/knownissues.html>) I have seen such lines: "Wavefunctions derived from effective core potential (ECP) calculations must include additional core density function data for the ECP-modeled core electrons".
>Is it introduce into FF?
>Thanks in advance,
>          Vyacheslav
>


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