[molpro-user] Xenon basis set question

Grant Hill Grant.Hill at glasgow.ac.uk
Fri Feb 17 09:21:36 GMT 2012

Dear Daniel,

Have you tried the cc-pwCVnZ-PP sets of Yousaf and Peterson[1]? They're suitable for correlating the (n-1)spd electrons, and are in the 2010.1 basis set library.



[1] J. Chem. Phys. 133, 174116 (2010)

On 17 Feb 2012, at 04:25, 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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list