CCL: Pure vs. Cartesian Basis Functions
- From: Fu-Ming Ying <fmying(-)gmail.com>
- Subject: CCL: Pure vs. Cartesian Basis Functions
- Date: Fri, 29 Aug 2008 15:00:39 +0200
Sent to CCL by: Fu-Ming Ying [fmying||gmail.com]
I don' think the result will differ much for geometry optimization.
But if you'd better use the same type during all the calculations.
For example, if you use 5D in hf/3-21G, then I think it's better to
5D in b3lyp/6-31++G(D,P) etc.
gnli gnli,dicp.ac.cn wrote:
*Please forgive me for my simple question.*
*Is it necessary to keep the basis set to be Pure or Cartesian type
during all the calculate step in one system?*
*For example, we optimize a molecule using “hf/3-21g hf/6-31g
b3lyp/6-31g b3lyp/6-31++g(d,p) b3lyp/aug-cc-pvdz” gradually,
define the Basis Functions all in 5D 7F or 6D 10F in the route section
consistently, or just using default? Is the difference serious? *
Theoretical Chemistry, KTH
AlbaNova University Center
106 91 Stockholm, Sweden