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how to assign def-ecp basis set
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Topic: how to assign def-ecp basis set (Read 6822 times)
wuhen
Jr. Member
Posts: 15
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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
Developers
Sr. Member
Posts: 253
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Re: how to assign def-ecp basis set
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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
Jr. Member
Posts: 15
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Re: how to assign def-ecp basis set
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Reply #2 on:
September 04, 2010, 02:20:53 PM »
That is so, thanks for your reply
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how to assign def-ecp basis set