[CP2K-user] [CP2K:14337] Re: Spin Contamination

[ma...@gmail.com]

It seems that Juerg was right, it is not implemented for semi-empirical 
methods. The information about spin contamination became available right 
after I changed AM1 to the XC functional PBE.

Thank you both for your input. Would you think this is something the 
developers would be interested in adding in?

Best Regards,
Mario


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