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

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] How to make an ion
Date: Tue, 10 Mar 2009 09:58:06 +0100
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Hi,

If you want to control which orbital is empty or occupated you should
have a look at the input variable occopt and occ.
However, I'm not quite sure Abinit+LDA or GGA is very well suited for
molecules or charged molecules simulations.

Regards

PMA

2009/3/10 Quan Phung Manh <manhquank9@gmail.com>:
> Dear ABINIT users
> I'm wondering how to make an ion in ABNIT, for example H3O+, NH4+, CH3COO-
> etc. I read the input variable CHARGE but it only treat the charge of all
> cell, not a molecule.
>
>
> Best regards
> --
> Quan Phung Manh
> Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
> ĐT: 01663 922 302
>

--
Pierre-Matthieu Anglade

[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