[molpro-user] Xenon basis set question

Daniel Haxton djhaxton at lbl.gov
Fri Feb 17 04:25:23 GMT 2012


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


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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