[molpro-user] Xenon basis set question

Kirk Peterson kipeters at wsu.edu
Fri Feb 17 15:26:40 GMT 2012


Grant and Martin are exactly correct.  One can use the cc-pwCVnZ-PP (or aug-cc-pwCVnZ-PP) basis sets, which are matched with
the small core relativistic pseudopotentials of the Stuttgart/Koeln groups.  These come with appropriate spin-orbit potentials as well.  The
cc-pwCVnZ-PP sets (n=D, T, Q, 5) include additional tight functions (compared to just cc-pVnZ-PP) that are needed to correlate the
4s4p4d electrons.  All of these can be called from the Molpro basis set library in 2010.1 (something like basis=vdz-pp  will automatically
load the PP too).



On Feb 16, 2012, at 8:25 PM, 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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