From owner-chemistry@ccl.net Mon Jan  5 11:27:00 2009
From: "Frank Neese neese|,|thch.uni-bonn.de" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: all-electron basis sets for Au; ORCA, TURBOMOLE, MOLPRO
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X-Original-From: Frank Neese <neese-$-thch.uni-bonn.de>
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Date: Mon, 05 Jan 2009 15:56:13 +0100
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Sent to CCL by: Frank Neese [neese..thch.uni-bonn.de]
Dear Raphael,

The ORCA basis set for gold:

{61111111111111111/51111111111/41111111/411/11}

comes from our paper

Pantazis, D.; Chen, X.-Y.; Landis, C.R.; Neese, F. (2008) All Electron
Scalar Relativistic Basis Sets for Third Row Transition Metal Atoms. J.
Chem. Theor. Comp., 4, 908-919

there the entire procedure is described in detail.

see also the geometry benchmarks (ECP versus scalar relativistic all
electron):

Bühl, M.; Reimann, C.; Pantazis, D.A.; Bredow, T.; Neese, F. (2008)
Geometries of Third-row Transition-Metal Complexes from
Density-Functional Theory J. Chem. Theor. Comp., 4, 1449-1459

As we describe in the paper, the connection to the TurboMole library is
the following:

for elements H-Xe we use the primitives from the TurboMole SV, TZV and
QZV basis sets and recontracted in scalar relativistic CASSCF
calculations. For third row transition metals, the primitives have been
generated by us according to simple heuristic rules and contracted as
specified.

The polarization function exponents come from the TurboMole library and
are normally used together with the standard ECP basis sets.

We have done the same for lanthanides and will submit the paper soon. As
far as we can see these basis sets are accurate enough for general use
and denfinitely accurate enough for DFT.

Hope that helps,
best regards,
Frank Neese


-- 
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Prof. Dr. Frank Neese
Chair of Theoretical Chemistry
Department of Chemistry
University of Bonn
Wegelerstr. 12
D-53115 Bonn
Germany
E-Mail: neese*thch.uni-bonn.de
URL: http://www.thch.uni-bonn.de/tc/
Telephone: +49-228-732351
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