[gpaw-users] lcao basis set generation

[Ask Hjorth Larsen]

On Thu, 22 Apr 2010, Michael F. Peintinger wrote:

> Dear all,
>
> must a basis set be generated for each functional?
>
> or can I use a basis that was created with PBE also with PW91?
>
> Best regards
>
> Michael

Dear Michael

Strictly speaking, you should generate a basis to correspond exactly to 
whichever setup you are using.  In practice that probably means yes for 
the XC functional, but it might not be important for *every* property of 
the setup.  Nobody knows exactly how important these things are though, so 
you are more than welcome to report back if you observe anything 
interesting (or if you observe nothing interesting, for that matter).

Best regards
Ask