The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Dear Xingjun,

For the charge balance:
http://www.abinit.org/ABINIT/Infos_v4.3/vargs.html#charge

Kindly remember, this is just the trick (charge smearing 
with jellium model). You might also want to consult with 
this ML archive by keyword search, e.g. you could notice
http://www.abinit.org/wws/arc/forum/2004-04/msg00037.html

In passing, spin-non-polarized or spin-polarized:
http://www.abinit.org/ABINIT/Infos_v4.3/varbas.html#nsppol
Some tests in ~ABINIT/Test_*/*.in could be followed 
for "molecule in supercell". 
( http://www.abinit.org/ABINIT/Infos/FAQ.html#setup )

But I am not sure such calculation ("charged molecule 
in supercell", with charge-smearing) could correspond 
to "realistic" charged molecule (in gas phase).
If MO calculation like Gaussian is available there, 
it might not be a bad idea to try it and compare 
the result with the one with ABINIT...

Good continuation,
Masayoshi

From: "Xingjun Wang" <wang-5@imr.tohoku.ac.jp>
Subject: [abinit-forum] charged benzene?
Date: Sat, 5 Jun 2004 17:36:12 +0900
Message-ID: <200406050829.i558TAIo017308@atlas.pcpm.ucl.ac.be>

> Dear all:
> 
> If I want to add a hole or electron to a benzene, how should i to compute 
> the of energy and wave function of this charged benzene by abinit? Now I 
> can compute the energy and wave function of uncharged benzene very well by 
> abinit.But I do not know how to compute the charged benzen.
> Thank you.
> 
> Wang