From owner-chemistry%!at!%ccl.net Wed Apr 15 06:34:00 2009 From: "Stan van Gisbergen vangisbergen:+:scm.com" To: CCL Subject: CCL: All-electron basis sets for actinides Message-Id: <-39083-090415062654-8720-dz+GzsOfQ9LzAlroFWm7PQ*server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-34--511299437 Date: Wed, 15 Apr 2009 11:48:25 +0200 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Stan van Gisbergen [vangisbergen%%scm.com] --Apple-Mail-34--511299437 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed 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 De Boelelaan 1083 1081 HV Amsterdam The Netherlands vangisbergen++scm.com http://www.scm.com (web site recently restyled) T: +31-20-5987626 F: +31-20-5987629 --Apple-Mail-34--511299437 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Dear Dr. Garrison,=A0

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

The = basis sets range from very small up to basis set limit (quadruple zeta = with many polarization functions).=A0
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).=A0

The = overview for Uranium is given here:=A0
http://www.scm.com/Produ= cts/atomicdata/U

Free download of the = Slater basis sets:=A0http://www.sc= m.com/Downloads/zorabasis/Welcome.html
Example: http://www.scm.com/= Downloads/zorabasis/QZ4P/U

If you have any = questions, let us know.=A0

Best = regards,
Stan van Gisbergen=A0
=A0
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
De = Boelelaan 1083
1081 HV Amsterdam
The Netherlands=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0
(web site recently restyled)
T: +31-20-5987626 =A0 =A0
F: +31-20-5987629



= --Apple-Mail-34--511299437--