[Wien] How to know if the M+2 has a high spin from calculation?

Abderrahmane Reggad jazairdz at gmail.com
Sun Aug 27 13:06:00 CEST 2017


Hello again

I have found in the literature that the spin state configuration is like
the magnetic configuration. So we have to make 2 calculations: one for the
high spin configuration and another one for the low spin configuration and
we look after for the configuration more energetically stable.

I want to know if the things are so in the wien2k code or it behaves
differently and can determine alone which spin state is the more
energetically stable.

Best regards
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