Right then, i have a question set as part of an assignment, where i have to describe the 6-311G* basis set for water. In my notes for this module i have the following basis sets described as shown:
O 1s 2s 2s' 2px,y,z 2p'x,y,z
H 1s 1s'
O 1s 2s 2s' 2px,y,z 2p'x,y,z 3d (six functions)
H 1s 1s'
I understand that the star is a polarisation function on the heavier atoms, corresponding to the addition of the 6 3d basis functions to oxygen.
For 6-311G* i read this as being a split valence triple zeta plus polarisation basis set. (6 Gaussians on Core electrons, then split 3, 1, 1, Gaussians on valence electrons).
I think that this should look like the following:
O 1s 2s 2s' 2s'' 2px,y,z 2p'x,y,z 2p''x,y,z 3d (i read somewhere that there are only 5 polarisation functions on 6-311G* on the net somewhere, maybe someone can confirm that).
H 1s 1s' 1s''
I'm hoping that someone can confirm that i have correctly calculated the shells for the 6-311G* basis set in this case.