[molpro-user] Basis set cc-pV(6+d)Z in molpro for sulfur

[Kirk Peterson]

Dear Lorenzo,

yes, the f exponents on the EMSL site are incorrect.  This is a mistake that I thought was corrected there a long time
ago but evidently they only fixed it for the cc-pV6Z sets and not the +d versions (which of course should be identical). I will
attempt to file a bug report with them, but since they are now nearly unfunded to maintain the BSE I'm not sure how quickly
they will respond.

best wishes,

-Kirk

On Mar 18, 2013, at 11:32 AM, Lorenzo Lodi <l.lodi at ucl.ac.uk> wrote:

> The cc-pV(6+d)Z basis set for sulfur available though molpro does not
> match the corresponding one downloaded from the EMSL web site,
> suggesting one of them is incorrect.
> For example, the f-shell exponents from molpro's version are  2.212,
> 1.063, 0.51, 0.245 while the ones from the EMLS web site are 1.3222,
> 0.7319, 0.4051, 0.2243. The exponent used in molpro are the same as the
> "regular" cc-pV6Z basis set, so it looks to me that the EMSL version is
> wrong.
> Also, by the way, all the +d basis sets on
> http://www.molpro.net/info/basis.php?version=current&search=1&print=0&ecp=1&element=S
> display empty pages.
> 
> Any thoughts?
> 
> Thanks,
> 
> Lorenzo
> 
> 
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