[Pw_forum] How to add semicore state electron to valance state?

[Yue-Wen Fang]

During pp's generation, i want to add the semicore state electron to the
valance state, but the core state will be changed.
Taking strontium electronic configuration as an example, the ground state
config of Sr atom is [Kr]5s2, but after all-electron calculation, i think
we must add 4s and 4p semicore state should included in valance state. If i
set the electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be very
hard and poor transferability because the 3d state is much deeper than 4s
and 4p state.
Then how to set this kind of electronic configuration?

Thanks you!
Yue-Wen FANG

-- 
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Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
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