MOLPRO Basis Query (current), basis=def2-TZVP


 Basis sets originally taken from Turbomole basis set library at
   http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html
 on 2009-11-18.

 Notes:
   - In Turbomole, some of the def2- basis sets are associated with slightly
     modified versions of Stuttgart-Bonn-Koeln pseudopotentials to account for
     non-existing support of higher ECP projectors in Turbomole. In here,
     these sets are associated with the original versions of these
     ECPs, not the modified def2- ones. This is not likely to cause
     noticable changes in energy differences.

   - As with the def2-ECPs, elements 37-48 and 55-80 are associated with
     ECPxxMWB ECPs (xx=28 for Rb-Cd, xx=46 for Cs-La, xx=60 for Hf-Hg) while
     elements 49-54 and 81-86 are associated with ECPxxMDF ECPs.
     The MDF basis sets are newer and supposedly more accurate. Note that
     the newer MDF sets in the respective sizes also exist for elements
     37-48 and 55-80, but for consistency with Turbomole, the MWB versions
     were chosen also here.

 - Gerald Knizia, 2009-11-20

 Updates:
   - Meanwhile also MDF ECP versions of the most of the elements previously
     associated with MWB ECPs have been made (see comments above). These come
     with a "dhf-" prefix in Turbomole. Here both the def2- and the dhf-
     versions are kept, but the short notation SV(P), TZVP, QZVPP etc is
     assigned to dhf-xxx if present, while def2-xxx still referes to the
     original def2- sets with MWB ECPs.

   - The 2009 version of this file contained an error for def2-QZVP/QZVPP for
     Iodine, due to erratic output from the Turbomole website from which the
     file was generated. The current version has been fixed with data from
     Turbomole 6.3 directly. All other basis sets were correct.

   - The Ba def2-QZVP/def2-QZVPP basis sets of this version differ in the
     polarization sets from the previous version. The previous version is the
     one published in PCCP, the current one the one Turbomole assigns to Ba
     def2-QZVP/QZVPP. Turbomole's library has this to say:

       > note (10/2009):This basis differs from the def2-QZVPP basis in PCCP
       > 2005, 7, 3297 by replacement of the steepest f with a (3f)/[1f] set.
       > The previous def2-QZVPP basis now is termed def2-QZVPP-old.

     I also included the def2-QZVPP-old here, but did not give it a name in
     defbas. By default the new version is used.

   - Current version adds: dhf-* and partially augmented SVPD, TZVPD, etc
     sets.

 - Gerald Knizia, 2012-08-15.

 Updates:
   - Added def2 basis sets for Lanthanides from
     Gulde, Pollak, Weigend: J. Chem. Theory Comput., 8, 4062 (2012)

     These still are associated with ECP28MWB ECPs, since the corresponding
     MDF ECPs do not yet seem to exist. So there are no dhf- versions
     for those elements. Additionally, they came out after the minimally
     diffuse augmented sets were made, so no TZVPPD version either (yet).

 - Gerald Knizia, 2016-05-13.