Dear All,
I am getting confused with charges computed by Turbomole.
Say for example for Pt, the electronic configuration is
4d10, 5s2, 5p6, 4f14, 5d9, 6s1.
I used def2-SVP and ECP(60 e)
that gives (2xS + 6xP + 10xd = 18 e-) electrons for the computation.
followed by ridft-proper using pop mo x-y (pop lall mo x-y)
Now, i have charges for Pt in PtCl4.
Total s p d f
Pt 0.23841 2.81348 6.44446 8.47284 0.03081
Also for Pt in PtO2.
Pt 0.46431 3.22856 6.30666 7.92173 0.07874
Pt in PtCl4 and PtO2 have same oxidation state (+4).
1) Why do we get different numbers.
Assuming there is no backbonding from O to Pt.
2) Why do we get the occupation numbers more than
2 in S orbital and 6 in p orbital.
I can understand Mullikan charges are complicated,
but i used only small basis sets.
I checked also with lall option and no help.
Can anyone help me in understanding where i am
going wrong in understanding the concept.
Thanks in advance
KM