[molpro-user] cc-pCVTZ basis set for Na different

Lorenzo Lodi l.lodi at ucl.ac.uk
Wed Jul 9 16:45:05 BST 2014

The cc-pCVTZ basis set in molpro 2012 is different from the one
available on the EMSL web site (and implemented in other programs such
as CFOUR). For example, the orbitals exponents for the `f' (L=3) shell
are {0.128400, 3.429100} in Molpro but {0.139700, 3.46500} on the EMSL
web site. The web site gives as reference 'D.E. Woon and T.H. Dunning,
Jr.  (to be published)'.
Molpro takes its data from B.P. Prasher, D. E. Woon, K. A. Peterson, T.
H. Dunning Jr, A. K. Wilson, Theor Chem Acc 128, 69-82 (2011).
Am I right in assuming that the EMSL values correspond to some
preliminary (i.e., `worse') version of the basis sets used in molpro?
I haven't checked basis sets of the same family but presumably are also


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