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

Lorenzo Lodi l.lodi at ucl.ac.uk
Mon Mar 18 18:32:21 GMT 2013

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
Also, by the way, all the +d basis sets on
display empty pages.

Any thoughts?



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