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

[Lorenzo Paulatto]

On 04/07/2013 06:57 AM, Yue-Wen Fang wrote:
> 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?
>
Dear Yue-Wen Fang,
the core/valence partition is not determined by the "config" variable, 
but by the configuration you specify after the &inputp namelist. Let's 
take Tantalum as an example, you can specify its all-electron 
configuration as

[Xe] 4f14 5d3 6s2

or

[Kr] 5s2 4d10 5p6 4f14 5d3 6s2

it does not matter. The states that go to valence have to be specified 
later on.

bests

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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