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AO and PAO
Date: 2011/09/02 05:53
Name: Julio Aguiar   <>

Dear Dr. T. Ozaki and all user

In some calculations made using adpack and openmx I could see that radial wave function obtained as AO using adpack differ significantly of the PAOs used in openmx.

The output AO I have checked with a Hartree Fock program and is ok (perfect).

But in the PAOs, for example aluminum: 1s2 and 2s2 this are the internal shell electrons, should be somewhat similar to AO, especially for large Z, but in reality are very different.

Am I mistaken in PAO interpretation?.

thank you very much

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Re: AO and PAO ( No.1 )
Date: 2011/09/07 00:56
Name: T.Ozaki


Although there is a possibility that I do not fully understand what you asked,
I hope that the following can be an answer for your question.

By noting that OpenMX uses pseudopotentials, one should notice that PAOs are pseudized
functions for the pseudopotential. For Al in the database 2006, the 2p, 3s, and 3p states
are included as valence states in the pseudopotential. Thus, the first s-state in PAO
corresponds to the 3s state, and does not have any node due to the pseudization.
Similarly, the first and second p-orbitals in PAO correspond to the 2p and 3p states,
and the former has no node and the latter has one node.


Re: AO and PAO ( No.2 )
Date: 2011/09/07 07:06
Name: Julio Aguiar  <>

Dr. Ozaki

Thank you very much for you prompt responce!.

I now understand and I am very happy to use openmx.



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