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Author Topic: how to assign def-ecp basis set  (Read 6687 times)

wuhen

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how to assign def-ecp basis set
« 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
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Arnim

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Re: how to assign def-ecp basis set
« Reply #1 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
 
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wuhen

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Re: how to assign def-ecp basis set
« Reply #2 on: September 04, 2010, 02:20:53 PM »
That is so, thanks for your reply  :D :D
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