From owner-chemistry@ccl.net Fri Nov 28 11:05:01 2014
From: "Partha Sengupta anapspsmo**gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: Solid state DFT Gaussian 09w
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X-Original-From: Partha Sengupta <anapspsmo|,|gmail.com>
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Date: Fri, 28 Nov 2014 20:55:07 +0530
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Sent to CCL by: Partha Sengupta [anapspsmo : gmail.com]
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Friends, I want to calculate the electronic properties of a single crystal
system containing Cu, Pt as central atom.
How can I start the calculation in Gaussian 09w?
Please tell me the route section.
PSSengupta

-- 
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

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<div dir=3D"ltr"><div><div><div>Friends, I want to calculate the electronic=
 properties of a single crystal system containing Cu, Pt as central atom.<b=
r></div>How can I start the calculation in Gaussian 09w? <br></div>Please t=
ell me the route section.<br></div>PSSengupta<br clear=3D"all"><div><div><d=
iv><div><br>-- <br><div class=3D"gmail_signature">Dr. Partha Sarathi Sengup=
ta<br>Associate Professor<br>Vivekananda Mahavidyalaya, Burdwan</div>
</div></div></div></div></div>

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From owner-chemistry@ccl.net Fri Nov 28 15:16:00 2014
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor*_*fluor.quimica.uniovi.es" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: Solid state DFT Gaussian 09w
Message-Id: <-50783-141128151049-15291-lh9FDXCUFRGoU9H75lzgPA!^!server.ccl.net>
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Date: Fri, 28 Nov 2014 20:56:03 +0100
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-$-fluor.quimica.uniovi.es]
On Fri, Nov 28, 2014 at 08:55:07PM +0530, Partha Sengupta anapspsmo**gmail.com wrote:
> Friends, I want to calculate the electronic properties of a single crystal
> system containing Cu, Pt as central atom.
> How can I start the calculation in Gaussian 09w?
> Please tell me the route section.

g09 can do solids but it is certainly not a solid state code. There
are many solid state codes that could serve you better and many are
available for free on an academic environment. To name a few: siesta,
wien2k, elk, quantum espresso, crystal09, ...

Regards,
        Dr. Víctor Luaña
--
       \|/a  "After years of working on a problem the genius shout:
      |^.^|     what an idiot I am ... the solution is trivial!'
+-!OO--\_/--OO!------------------------------+-----------------------
!            Dr.Víctor Luaña                   !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   victor[-]fluor.quimica.uniovi.es     !
! phone: +34-985-103491  fax: +34-985-103125   !
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