CCL: all-electron basis sets for Au; ORCA, TURBOMOLE, MOLPRO



 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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