From owner-chemistry@ccl.net Thu Sep 11 14:31:00 2014
From: "Jeya Vimalan jeyavimalan2k*|*gmail.com" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: scripts for DOS
Message-Id: <-50488-140911143007-30923-EKAO+3Nd3yugQbCOoFA3uw[A]server.ccl.net>
X-Original-From: Jeya Vimalan <jeyavimalan2k{}gmail.com>
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Sent to CCL by: Jeya Vimalan [jeyavimalan2k_-_gmail.com]
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dear collegues,

does anyone have a handy script to calculate
density of states from the chk file/output produced
> from G09 file to make a publication quality figure.

Can any one help me with this.
vimal.

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<div dir=3D"ltr">dear collegues,<div><br></div><div>does anyone have a hand=
y script to calculate</div><div>density of states from the chk file/output =
produced</div><div>from G09 file to make a publication quality figure.</div=
><div><br></div><div>Can any one help me with this.</div><div>vimal.</div><=
div><br></div><div><br></div><div><br></div></div>

--089e01161a264f2f490502ce5bf4--


From owner-chemistry@ccl.net Thu Sep 11 15:33:01 2014
From: "Mariusz Radon mariusz.radon!A!gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: scripts for DOS
Message-Id: <-50489-140911153147-8533-OL5CrhTkGgDrnuzzuv7QQw^_^server.ccl.net>
X-Original-From: Mariusz Radon <mariusz.radon::gmail.com>
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Date: Thu, 11 Sep 2014 21:31:35 +0200
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Sent to CCL by: Mariusz Radon [mariusz.radon[]gmail.com]
On 09/11/2014 08:30 PM, Jeya Vimalan jeyavimalan2k*|*gmail.com wrote:
> dear collegues,
> 
> does anyone have a handy script to calculate
> density of states from the chk file/output produced
> from G09 file to make a publication quality figure.
> 
> Can any one help me with this.
> vimal.
> 
> 
> 

Have you tried GaussSum?

http://gausssum.sourceforge.net/ScreenC_big.jpg

Greetings,
Mariusz Radon


-- 
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu.pl/~mradon


From owner-chemistry@ccl.net Thu Sep 11 16:59:00 2014
From: "James Buchwald buchwj.]~[.rpi.edu" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: scripts for DOS
Message-Id: <-50490-140911154012-14031-YZoRLxUm2Sbl4h27X0VHig]~[server.ccl.net>
X-Original-From: James Buchwald <buchwj.:.rpi.edu>
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Date: Thu, 11 Sep 2014 15:39:44 -0400
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Sent to CCL by: James Buchwald [buchwj!A!rpi.edu]
Vimal,

While not an all-in-one script, the Multiwfn program 
(http://multiwfn.codeplex.com) can produce DOS from a g09 chkfile, and 
it can export the DOS plot as raw data which can easily be transformed 
to a publication-quality figure using the plotting software of your 
choice (gnuplot, Origin, SigmaPlot, etc.).

Best,
James

On 09/11/2014 02:30 PM, Jeya Vimalan jeyavimalan2k*|*gmail.com wrote:
> dear collegues,
>
> does anyone have a handy script to calculate
> density of states from the chk file/output produced
> from G09 file to make a publication quality figure.
>
> Can any one help me with this.
> vimal.
>
>
>

-- 
James R. Buchwald
Graduate Student, Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
Graduate Research Assistant, Dinolfo Laboratory
Teaching Assistant, Experimental Chemistry III