Re: Problem with DKH in MOLCAS 7


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Posted by Roland Lindh on December 19, 2007 at 12:41:24:

In Reply to: Problem with DKH in MOLCAS 7 posted by Andy Kerridge on December 18, 2007 at 18:52:32:

Hi,
MOLCAS 7 will only do DKH if a basis set is classified as relativistic. Inline basis set now need the basis type to be specified otherwise the basis type will be considered to be unknown, which defaults as a non-relativistic basis set.

Take care,

-roland


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if B is 1s22s22p1, what is Li?

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