[Pw_forum] About nelec and tot_charge again

[Axel Kohlmeyer]

On 12/24/07, oulihui666 <oulihui666 at 126.com> wrote:
> Dear lan haiping,
>   Maybe you have misunderstand my meaning, I intend to ask wheather I could
> add a extra electron and +1 charge simultaneously? I also have read Doc. In
> my systems, how should I implement this process?

please use some common sense.

adding an electron _and_ a proton is equivalent to adding
a single hydrogen _atom_ and the total charge of the system
does not change because of that. in any quantum chemistry
calculation you always specify the _total_ charge and the _total_
number of electrons and get the _total_ electron structure.
there are no labels on the electrons that tell whom they belong to,
and a positive charge is nothing but the lack of an electron.

cheers,
   axel.


>   Thank you in advance
>   Lihui Ou
>
>
>
>
>
> --
>
>
> ======================================
> Lihui Ou
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University,430072,Hubei Province,China
> E-mail:oulihui666 at 126.com
> ======================================
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
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If you make something idiot-proof, the universe creates a better idiot.