From owner-chemistry@ccl.net Wed Apr  5 01:07:01 2006
From: "PeeKay Emeye zmatrix]~[rediffmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: k plots
Message-Id: <-31420-060404140619-12511-fP2ARbDalyuVwuscDc1M5Q _ server.ccl.net>
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 =A0=0AHello=0A=0AI want to know how to obtain/generate k points for band s=
tructures using Gamess.  It is good to locate HOMO & LUMO but what am I to =
look for plotting a spaghetti plot in the output.  Please suggest any other=
 method/program if any apart from using Gamess too.=0A=0Aregards imran
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<P>=0A&nbsp; <BR>=0AHello<BR>=0A<BR>=0AI want to know how to obtain/generat=
e k points for band structures using Gamess.&nbsp; It is good to locate HOM=
O &amp; LUMO but what am I to look for plotting a spaghetti plot in the out=
put.&nbsp; Please suggest any other method/program if any apart from using =
Gamess too.<BR>=0A<BR>=0Aregards imran=0A</P>=0A<br><br>=0A<a href=3D"http:=
//adworks.rediff.com/cgi-bin/AdWorks/sigclick.cgi/www.rediff.com/signature-=
home.htm/1507191490%a%Middle5?PARTNER=3D3"><IMG SRC=3D"http://adworks.rediff.=
com/cgi-bin/AdWorks/sigimpress.cgi/www.rediff.com/signature-home.htm/196305=
9423%a%Middle5?OAS_query=3Dnull&PARTNER=3D3" BORDER=3D0 VSPACE=3D0 HSPACE=3D0=
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Subject: [Fwd: W:k plots]
> From: "Computational Chemistry List" <ccl%a%ccl.net>
To: "Imran  Predhanekar" <zmatrix%a%rediffmail.com>
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Jan

---------------------------- Original Message ----------------------------
Subject: W:k plots
> From:    "Imran  Predhanekar" <zmatrix%a%rediffmail.com>
Date:    Tue, April 4, 2006 10:30 am
To:      chemistry-request%a%ccl.net
--------------------------------------------------------------------------

I want to know how to obtain/generate k points for band structures using
Gamess.  It is good to locate HOMO & LUMO

but what am I to look for plotting a spaghetti plot in the output.  Please
suggest any other method/program if any

apart from using Gamess too.
Imran


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Computational Chemistry List
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