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Subject: RE: [NWCHEM] Trouble with support/SCF calculations
Date: Mon, 23 Jun 2008 10:39:54 -0600
Message-ID: <FA65AA19114FF14081CFF548A3308C8306F42CB5@mail-1a.nrel.gov>
In-Reply-To: <59543.160.36.203.197.1214234077.squirrel@ion.chem.utk.edu>
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Thread-Topic: [NWCHEM] Trouble with support/SCF calculations
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References: <59543.160.36.203.197.1214234077.squirrel@ion.chem.utk.edu>
From: "Chang, Christopher" <Christopher_Chang@nrel.gov>
To: <hicks@ion.chem.utk.edu>, <nwchem-users@emsl.pnl.gov>
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Andrew,

   I believe they mean guaranteed to converge in an (theoretically)
infinite number of cycles, not necessarily in the default number of
steps; i.e., the ALGORITHM is guaranteed to converge, not necessarily
the default setup of the algorithm. You might try increasing the allowed
maximum number of SCF cycles. Tartaric acid shouldn't have challenging
SCF convergence features, unless your geometry is really far from the
ground-state optimum.

- Chris

> -----Original Message-----
> From: owner-nwchem-users@emsl.pnl.gov=20
> [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of=20
> hicks@ion.chem.utk.edu
> Sent: Monday, June 23, 2008 9:15 AM
> To: nwchem-users@emsl.pnl.gov
> Subject: [NWCHEM] Trouble with support/SCF calculations
>=20
>=20
>  Hi, I'm new to NWChem, and I am trying to run an SCF calculation on
> R,R-tartaric acid using the default options, which the manual says are
> "guaranteed to converge for any system." However, I keep=20
> getting the same
> error message that says there are problems associated with=20
> convergence.=20
> The manual says to report any significant SCF convergence problems to
> nwchem-support@emsl.pnl.gov, but every email I've sent has=20
> been returned.
> Does anyone know if this support address is up to date, and=20
> if so, why I
> might be having problems contacting them?
>=20
> Thanks,
>=20
> Andrew Hicks
> Department of Chemistry
> University of Tennessee
>=20
>=20
>=20
>=20