Author Topic: mixing basis set X with auxiliary basis set Y ..  (Read 5391 times)

sampsa

  • Jr. Member
  • **
  • Posts: 10
  • Karma: +0/-0
mixing basis set X with auxiliary basis set Y ..
« on: May 22, 2012, 03:49:30 PM »

= crap or not?

In ricc2 calculations, I have been using frequently the following:

basis=def2-TZVPD
auxbasis=def2-TZVPD (or aug-cc-pVTZ)
jkauxbasis=aug-cc-pVTZ

Now I was wondering, what sort of basis set "mixture" I could use for

basis=def2-SZVPD

Am I doing everything legal here?  What would be a suitable auxiliary basis for def2-SZVPD ?

Regards,

Sampsa