Subject: CCL: Gaussian03 pseudopotential 'instability'

From: "Tris Youngs" <t.g.a.youngs:at:reading.ac.uk>
Date: Tue, 15 Jul 2003 09:12:57 +0100

Hi all.

My calculations involve non-standard basis-sets and ECP's (from the
CRENBL set) for La and Ac.

While both pseudos worked fine in G98, G03 seems to dislike the Ac
potential, failing as the initial guess is being made (l401). The output is:

<snip>
Spurious integrated density or basis function:
(...varies from calc to calc...)
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e........
<snip>

I have tried various Guess methods (INDO, Huckel e.t.c.) but all crash
at the same place (with different wording of the error). Even the old G98
Guess methods INDO and OldHuckel fail, although the latter proceeds
past the guess stage, but reports a warning that the Fock matrix is not
symmetric (it then crashes later on).

Have the density integration criteria been tweaked in G03 such that the
Ac basis set is no longer 'acceptable'? I don't think this can be the case,
because a calculation of a single Ac atom works without problem.

Although they work fine in G98, I need some features of G03!

Can anybody suggest a solution?

Regards,
Tris Youngs.
scr00tgy:at:reading.ac.uk

Department of Chemistry
University of Reading
UK