CCL: Easy convergence of Diffuse functions
- From: "Mr Shabbir" <shabbir##nenu.edu.cn>
- Subject: CCL: Easy convergence of Diffuse functions
- 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