[CP2K-user] [CP2K:21320] Getting wrong Integrated absolute spin density, while doing AIMD calculation

[sunita sharma]

Hii, I am trying to run AIMD calculations, where I am trying to get a 
quintet state for Fe(IV)=O complex (which means S=2, attached), but 
unfortunately I am getting triplet state or we can say for S=1. How can I 
improve this please suggest me. If you know please tell me.
Thank You.

Regards,
Sunita Sharma

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