Posted by Wenli Zou on January 05, 2010 at 08:14:51:

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

- Re: different cartesian d-orbital factors
**Roland Lindh***00:18:37 1/25/10*(0)