[CP2K-user] Spin Contamination

ma...@gmail.com mario... at gmail.com
Thu Dec 3 13:39:51 UTC 2020


Dear CP2K Community,

I have not managed to find a keyword to print out the spin contamination 
for radicals. I've tried keywords which have been mentioned in various 
threads within this forum, but I've been unsuccessful. Is there a specific 
keyword or maybe it is available for only specific methods?

Best Regards,
Mario
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