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

Kirk Peterson kipeters at wsu.edu
Mon Mar 18 19:43:09 GMT 2013

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,


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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