[Wien] question

[Kevin Jorissen]

There are three 'charges' in case.scf:
CHA : the valence electron charge inside the muffin tin sphere
CTO, NTO : total electron charge inside the muffin tin sphere; mixer
performs a renormalization to make sure the total electron charge is equal
to the nuclear charge.  CTO is before normalization, NTO is after.  Usually
these two numbers are almost identical.


Kevin.

----- Original Message -----
From: <arnaud.vaseur at laposte.net>
To: "wien" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, June 23, 2003 12:02 PM
Subject: [Wien] question


> Dear, wien users. What is the difference betwwen :
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1
> and
> :NTO001: TOTAL   CHARGE IN SPHERE  1
>
> Thanks
> Arnaud
>
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