Editing G09 (section)

== Basis sets==

* About 5d/6d basis sets. The keywords 5D, 6D, 7F, and 10F are used to specify use of Cartesian or pure d and f (and higher) functions. The defaults are different depending if writing the basis sets  in the gen section (at the end of the input file) or in the command line (#p opt belyp/6-31+g*). When using the Gen keyword the defaults are 5D and 7F (pure functions). When specifying the basis in the command line the defaults are 6D and 10F functions (Cartesian functions). The defaults can be changed typing 5d or 6d in the command line accordingly. It's very important to keep the use of one or another number of functions in all calculations, as if not there will be different basis sets and that will induce an error.
* About the QZVP basis set. The implementation is different between the A.02 (and A.01) and the B.01 versions of g09. The basis set in A.01 and A.02 miss the polarization functions, which means that these versions stored a QZV basis set. If you want to use the true QZVP basis, you should use the B.01 version. '''DO NOT RUN GAUSSIAN QZVP with REVISIONS A1 and A2 = KIMIK2'''