[molpro-user] Xenon basis set question

Martin Diefenbach diefenbach at chemie.uni-frankfurt.de
Fri Feb 17 08:53:23 GMT 2012


You might have a look at the EMSL basis set database 
https://bse.pnl.gov/bse or the Univ. Koeln Pseudopotential site 
http://www.tc.uni-koeln.de/PP/index.en.html, which list the correlation 
consistent bases of Kirk Peterson, Michael Dolg, et al., in conjunction 
with an [Ar]3d10 pseudopotential (ECP28MDF in the common jargon). I 
believe the PP also includes a parametrisation for spin-orbit terms, which 
may be used in Molpro (keyword hlsmat,ecp).


Dr. Martin Diefenbach
Institut für Anorganische und Analytische Chemie
der Johann Wolfgang Goethe-Universität Frankfurt
Max-von-Laue-Straße 7, D-60438 Frankfurt am Main
Campus Riedberg, N160/207, Tel: +49-69-798-29445
E-Mail: diefenbach at chemie.uni-frankfurt.de

On Thu, 16 Feb 2012, Daniel Haxton wrote:

> Hello,
> I'm looking for a basis set for Xenon that either:
> 1) Is an all-electron basis
> 2) Has an effective core potential with spin orbit not including the
> 4d electrons (4d electrons are explicitly included in the calculation)
> In other words I want to do a calculation on Xe with spin orbit
> coupling and 4d electrons active.  I've gone through lots of entries
> in the molpro basis set library but didn't find any matching either of
> the above requirements.  I've found references containing all-electron
> basis sets, such as
> http://onlinelibrary.wiley.com/doi/10.1002/qua.560550302/abstract
> but I've found none that explicitly list the contractions.  The above
> reference provides the gaussian exponents and a reference for the
> contraction scheme, so that is workable, but I thought I'd ask anyway.
>  Does anybody know of one, possibly a molpro basis that I missed?
> Dan Haxton
> AMO theory group, LBNL
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