Dear Sakhraoui Taoufik
And... what are you asking...? :-)
Giuseppe
Giuseppe mattioli
ISM-CNR
Italy
Quoting Sakhrawi Taoufek <tsakhrawi at yahoo.com>:
> Dear all,
>
> it seems naaive but i am really asking about Lowdin charge
> calculated with pdos.
> =======================================================
>
> Lowdin Charges:
>
> ???? Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0.0000,
> d =? 6.7302,
> ???????????????? spin up????? =?? 5.1646, s =? 0.2575, p =? 0.0000,
> d =? 4.9072,
> ???????????????? spin down??? =?? 2.0560, s =? 0.2330, p =? 0.0000,
> d =? 1.8230,
> ???????????????? polarization =?? 3.1086, s =? 0.0245, p =? 0.0000,
> d =? 3.0841,
>
> =======================================================
> thanks
> ====================
> Sakhraoui Taoufik
> Phd student, LMCN
> Monastir,
> Tunisia
> ====================
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