CCL: Pure vs. Cartesian Basis Functions

[Fu-Ming Ying <fmying(-)gmail.com>]

 Sent to CCL by: Fu-Ming Ying [fmying||gmail.com]
 hej
 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
 use
 5D in b3lyp/6-31++G(D,P) etc.
 gnli gnli,dicp.ac.cn wrote:
>  *Dear CCLer,*
>  *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,
>  need we
>  define the Basis Functions all in 5D 7F or 6D 10F in the route section
>  consistently, or just using default? Is the difference serious? *
>  *Thanks!*
>  best wishes
>  Guanna Li
>  gnli]|[dicp.ac.cn <mailto:gnli%5D%7C%5Bdicp.ac.cn>
 --
 Fuming Ying
 Theoretical Chemistry, KTH
 AlbaNova University Center
 106 91 Stockholm, Sweden