[Pw_forum] Hartree-Fock calculation

[Axel Kohlmeyer]

On Tue, 2009-05-12 at 22:11 +0200, Stefano de Gironcoli wrote:
> mohaddeseh abbasnejad wrote:
> > Dear Axel,
> >  
> > Honestly I heard it from one of my colleagues. In order to him, it's 
> > under test. He just knew about it and nothing more.
> 
> indeed ... read example/EXX_example/README

ciao stefano,

well, i'd like to argue that a hybrid DFT calculation is not what
people typically understand under a "hartree fock" calculation, i.e.
something similar to what "traditional" quantum chemistry codes like
gamess, gaussian, q-chem, and so on do using local basis sets.


cheers,
   axel.



> 
> Stefano de Gironcoli - SISSA and DEMOCRITOS
> 
> 
> > Yours,
> > Mohaddeseh
> >
> >
> >  
> > On Tue, May 12, 2009 at 10:25 PM, Axel Kohlmeyer 
> > <akohlmey at cmm.chem.upenn.edu <mailto:akohlmey at cmm.chem.upenn.edu>> wrote:
> >
> >     On Tue, 2009-05-12 at 09:29 -0700, mohaddeseh abbasnejad wrote:
> >     > Dear all,
> >     >
> >     > I think that it's possible to do Hartree-Fock calculation using
> >     PWSCF
> >     > but it needs some utilities which should be installed before using.
> >
> >     dear mohaddeseh,
> >
> >     please explain where you get this impression from.
> >
> >     > I was wondering if you could help me.
> >
> >     no.
> >
> >     > Thanks in advance.
> >
> >     cheers,
> >       axel.
> >
> >     > Yours,
> >     > Mohaddeseh
> >     >
> >     >
> >     >
> >     >
> >     > --
> >     > ---------------------------------------------------------
> >     >
> >     > Mohaddeseh Abbasnejad,
> >     > Room No. 323, Department of Physics,
> >     > University of Tehran, North Karegar Ave.,
> >     > Tehran, P.O. Box: 14395-547- IRAN
> >     > Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
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> >     > Website:  http://physics.ut.ac.ir <http://physics.ut.ac.ir/>
> >     >
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> >     --
> >     =======================================================================
> >     Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
> >     <mailto:akohlmey at cmm.chem.upenn.edu>   http://www.cmm.upenn.edu
> >     <http://www.cmm.upenn.edu/>
> >       Center for Molecular Modeling   --   University of Pennsylvania
> >     Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> >     19104-6323
> >     tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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> >     If you make something idiot-proof, the universe creates a better
> >     idiot.
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> >
> >
> >
> > -- 
> > ---------------------------------------------------------
> >
> > Mohaddeseh Abbasnejad,
> > Room No. 323, Department of Physics,
> > University of Tehran, North Karegar Ave.,
> > Tehran, P.O. Box: 14395-547- IRAN
> > Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> > Cellphone: +989177317514
> > E-Mail:     m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
> > Website:  http://physics.ut.ac.ir
> >
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.