CCL: Peterson basis sets

[Mikael Johansson <mikael.johansson~~iki.fi>]

 Hello Nazanin,
 On Mon, 22 Nov 2010, nazanin jamshidi na.jamshidi,+,gmail.com wrote:
>  I used pseudopotential-based augmented correlation-consistent basis
>  sets (aug-cc-pVDZ-PP)
 [...]
>  Therefore I don't know how can I omit relativistic effect from these basis sets.
You cannot omit relativistic effect from the ECP, they are
 "built-in". You
 have to use a non-relativistic ECP, or do an all-electron calculation
 without including any relativistic effects. The latest NRPP for gold
 that
 I am aware of (enlighten me, someone, if there is something newer) is
 by
 Schwerdtfeger at al, JCP 91 (1989) 1762.
 Take a look at:
   http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html
 Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans/