CCL: Peterson basis sets
- From: Mikael Johansson <mikael.johansson~~iki.fi>
- Subject: CCL: Peterson basis sets
- Date: Mon, 22 Nov 2010 15:31:05 +0200 (EET)
On Mon, 22 Nov 2010, nazanin jamshidi na.jamshidi,+,gmail.com wrote:
I used pseudopotential-based augmented correlation-consistent basis
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
have to use a non-relativistic ECP, or do an all-electron calculation
without including any relativistic effects. The latest NRPP for gold
I am aware of (enlighten me, someone, if there is something newer) is
Schwerdtfeger at al, JCP 91 (1989) 1762.
Take a look at:
Have a nice day,