I am trying to check the ordering of the AO in NWCHEM.
I am using spherical angular functions, which I imagine are real AOs.
This is confirmed for the p orbitals which are given with the standard notation px, py, pz.
But, this is not the case for higher angular orbitals (they seem to be given simplify by m = -L .. L).
Here is an example:
Basis function labels
---------------------
No. Atm El Type
--- --- -- ----
1 1 H s
2 1 H s
3 1 H s
4 1 H px
5 1 H py
6 1 H pz
7 1 H px
8 1 H py
9 1 H pz
10 1 H d -2
11 1 H d -1
12 1 H d 0
13 1 H d 1
14 1 H d 2
This is probably a dumb question, but what does these correspond to in terms of the standard notation for real orbitals (d_{xz}, d_{yz}...)? Should I assume that d-2 = d_{xy}, d 2 = d_{x^2-y^2}, etc?
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