different cartesian d-orbital factors

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear molcas users, : I noticed that the orbital factors of cartesian 3d0 and 3d2 are different from the results of MOLPRO, although the total energies are exactly the same. An example is HF calculation of Zn atom with cartesian STO-3G basis set. : MOLCAS : XX 0.5312 -0.2262 : YY -0.4615 -0.3469 : ZZ -0.0697 0.5731 : MOLPRO : XX 0.8660 0.5000 : YY 0.0000 -1.0000 : ZZ -0.8660 0.5000 : Why they are different? And is there an accepted relationship between spherical and cartesian functions? : Thanks in advance. : Wenli