Spherical or Cartesian

Questions
#1

Are d and f and higher basis functions in Q-Chem 6.4 and 7 defaulted to Spherical or Cartesian? If spherical, how are they exported in a fchk file? My search has found mixed answers to the Spherical or Cartesian default question.

Thanks for any help.

#2

The answer depends on the basis set. However, the behavior is controllable by setting PURECART. (See the manual; the most important cases are 1111 for all spherical or 2222 for all Cartesians.) You ought to be able to verify by counting basis functions and checking with the Q-Chem output, where the number of basis functions is printed. Use PRINT_GENERAL_BASIS = TRUE to verify what basis functions are included.

#3

Thanks John. I’m using the def2-SVP basis. Is there somewhere in the Q-Chem manual that provides the information I need?