From owner-chemistry@ccl.net Sun Apr 26 14:49:00 2009
From: "Dipankar Roy dipankarroy%a%iitb.ac.in" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: Diffuse function as a necessay evil
Message-Id: <-39170-090426140024-3497-aQUa0IikKpJmmXOjpmUtZw . server.ccl.net>
X-Original-From: "Dipankar Roy" <dipankarroy!^!iitb.ac.in>
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Date: Sun, 26 Apr 2009 22:30:01 +0530 (IST)
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Sent to CCL by: "Dipankar Roy" [dipankarroy{=}iitb.ac.in]
Hi,
You can use Duuning's augmented basis sets.
For Gaussian program, you can use Gen keyword for defining different basis
set for different atoms. Gaussian web sites and manual contains detailed
explanation for the same.

Hope this may help,
Dipankar Roy


***********************************************
   Dipankar Roy
   Graduate Student of Prof. R. B. Sunoj
   Computational Chemistry Laboratory
   Dept. of Chemistry
   Indian Institute of Technology, Bombay
   India - 400076
   Phone: +91-22-2576-4130(lab)

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