two question about fragment and corepotential respectively

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two question about fragment and corepotential respectively

From: Alvin Chang <histhinking_at_email.domain.hidden>
Date: Thu, 17 Nov 2005 21:18:07 +0800

Hi,everyone.

    I have two questions.One is can a TAPE21 file created from an
unrestricted calc be used as a fragment file in the following calc?
For example, OH radical was calculated firstly, then AgOH molecule was
calculated.Is this defination right ?

Atoms
Ag * * *
O * * * f=OH
H * * * f=OH
end

"Fragments
Ag t21.Ag
OH t21.OH
end"

Another question is about the corepotential and corresponding basis sets.
Does the filename without suffix(such as 3d,4d, etc) under the Dirac
dir denote no frozencore to be used in the potential? As a rule,in the
create run I must choose the basis sets with the same level core as
dirac calc. In this case, all-electron basis sets are used actually,
aren't they ?

--
so let us be up and doing
with a heart for any fate
still pursuing and still achieving
learn to labor and to wait
Received on 2005-11-17 14:16:19

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