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Date: Fri, 02 Jul 2004 15:13:04 -0400
From: David Moncrieff <moncrief@csit.fsu.edu>
Subject: atomscf error & mp2
To: nwchem-user <nwchem-users@emsl.pnl.gov>
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I was wondering if anyone could help on a couple of points:

1/ Is there a limit to the number of uncontracted functions NWChem 4.5
can handle per atom?

Why I ask I generated a dimension error in atomscf:

atomscf:dimensioning error in shalfd        0

2/ Is there anyway to tighten the ao and mo ints used in the MP2 phase.
I know about the "tight" directive but I'm looking for a tighter
accurcay than this.

One method to tighten the ao ints would be to set

set int:acc_std double 1d-16

is there an equivalent command for the mo ints?

Thanks in advance,
-- 
David Moncrieff, 
e-mail : moncrieff@csit.fsu.edu