Vyacheslav
kreme_vg@chemy.kolasc.net.ru
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On Tue Nov 2 '10 4:09pm, Alex Granovsky wrote
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>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