Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^2: New feature in Aimall

Vyacheslav
kreme_vg@chemy.kolasc.net.ru


Dear Alex, dear Anton,
thanks for an explanation.
It seems, the situation with ECPs can be expressed by a saying "good riddance to bad rubbish" :) …
Best regards,
                  Vyacheslav

--------------------------------------------------

On Tue Nov 2 '10 4:09pm, Alex Granovsky wrote
---------------------------------------------
>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


[ Previous ] [ Next ] [ Index ]           Tue Nov 2 '10 8:09pm
[ Reply ] [ Edit ] [ Delete ]           This message read 938 times