From owner-chemistry@ccl.net Sun Aug 31 07:49:00 2008
From: "Mr Shabbir shabbir!=!nenu.edu.cn" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Easy convergence of Diffuse functions
Message-Id: <-37685-080831074200-8901-+WSWHe8948LaxGxHYwkEqg() server.ccl.net>
X-Original-From: "Mr  Shabbir" <shabbir##nenu.edu.cn>
Date: Sun, 31 Aug 2008 07:41:56 -0400


Sent to CCL by: "Mr  Shabbir" [shabbir]^[nenu.edu.cn]
Dear all
I want to share some thing about optimization. I optimized several systems with 6-31G* basis set but when I use diffuse function (+) the same previously optimized system at (6-31G*) fails to converge by using diffuse function. How to treat the diffuse function especially in optimization? Is there any special keyword or way that can make the convergence easy with diffuse functions?
Regards
Mr.Shabbir
shabbir_._nenu.edu.cn