TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: wuhen on July 24, 2010, 03:47:13 PM

Title: how to assign def-ecp basis set
Post by: wuhen on July 24, 2010, 03:47:13 PM

hi   I have a problem  when define the define the def-ecp basis set to Co atom. How I can assign def-ecp basis set to Co atom?
regards

Title: Re: how to assign def-ecp basis set
Post by: Arnim on July 26, 2010, 12:30:56 PM

Hi,
the Ahlrichs basis sets don't use an ECP for Co. The def-ecps start at Rb.

Cheers,
Arnim
 

Title: Re: how to assign def-ecp basis set
Post by: wuhen on September 04, 2010, 02:20:53 PM

That is so, thanks for your reply  :D :D