CCL: All-electron basis sets for actinides

Dear Dr. Garrison, 

The Amsterdam Density Functional program (ADF) comes with a full set of Slater basis sets for elements 1 up to 118.
http://www.scm.com/Products/atomicdata/Welcome.html

The basis sets range from very small up to basis set limit (quadruple zeta with many polarization functions). 
All-electron basis sets are available for all elements and can be used in combination with the ZORA relativistic method in ADF (scalar relativistic and spin-orbit coupling included during the SCF). 

The overview for Uranium is given here: 
http://www.scm.com/Products/atomicdata/U

Free download of the Slater basis sets: http://www.scm.com/Downloads/zorabasis/Welcome.html
Example: http://www.scm.com/Downloads/zorabasis/QZ4P/U

If you have any questions, let us know. 

Best regards,
Stan van Gisbergen 
 
On Apr 8, 2009, at 10:37 PM, Stephen.Garrison+/-srnl.doe.gov wrote:


Does anyone know of a published, all-electron basis set for actinide elements, especially uranium and plutonium? The EMSL library only seems to have Effective Core Potential (ECP) basis sets.

Thanks.

--
Stephen L. Garrison, Ph.D.
Senior Engineer
Engineering Modeling and Simulation
Savannah River National Laboratory
Savannah River Site
773-42A, Room 181
Aiken, SC 29808
803-725-2404
Stephen.Garrison++SRNL.doe.gov

Dr. S.J.A. van Gisbergen
Chief Executive Officer
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
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