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Re: [abinit-forum] How to make an ion

From: Quan Phung Manh <manhquank9@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] How to make an ion
Date: Tue, 10 Mar 2009 19:05:10 +0700
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After calculating NH4+, I have more question.
If I have a big box with a molecule NH3 and an ion H3O+ for example. How can I simulate it? How can I sure that the charge + is in H3O, not NH3? Can I solve this by using occ?

Best regarded

[abinit-forum] How to make an ion, Quan Phung Manh, 03/10/2009
- Re: [abinit-forum] How to make an ion, Anglade Pierre-Matthieu, 03/10/2009
  - Re: [abinit-forum] How to make an ion, Quan Phung Manh, 03/10/2009
    - Re: [abinit-forum] How to make an ion, Quan Phung Manh, 03/10/2009
      - Re: [abinit-forum] How to make an ion, Thierry Deutsch, 03/10/2009
        
        Re: [abinit-forum] How to make an ion, matthieu verstraete, 03/10/2009
        
        Re: [abinit-forum] How to make an ion, 6671011, 03/10/2009
        
        Re: [abinit-forum] How to make an ion, Thierry Deutsch, 03/10/2009
        
        Re: [abinit-forum] How to make an ion, Anglade Pierre-Matthieu, 03/10/2009
        Re: [abinit-forum] How to make an ion, Luigi Genovese, 03/11/2009