


MOLPRO Basis Query, basis=def2ASVPMP2FITBasis sets taken from Turbomole basis set library at http://bases.turboforum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html on 20091118. Notes:  For most elements (but not all of them!) the def1 and def2 CFIT sets are identical. Due to this there is a large overlap with ahlrichs_mp2fit.libmol. Duplicate sets have not been eliminated here in order to make clear that what we have here is the assignment done by the Turbomole library.  The references given by the link above are partially wrong. They have been fixed here, hopefully.  The ASVP/ATZVPP/AQZVPP sets are generated from the SVP/TZVPP/ QZVPP sets by adding one set of even tempered diffuse functions.  Gerald Knizia, 20091120, 20100826 Updates on 20120815:  The previous version contained some VERY serious errors (again, due to broken source data from the website when the original version was made): H: SVP was missing the contraction on the d functions, TZVPP had the d functions missing completely(!) Li: SVP was missing the contraction on the d functions. B,N,C,O,F,Ne: SVP was missing the contraction on the f functions. TZVPP had the d functions missing completely(!)  Removed the fittig sets for the partially polarized sets SV(P), TZVP, QZVP. They there not complete here, and the orbital sets are not meant for correlated calculation anyway.  Gerald Knizia, 20120815 