Optimizing a water molecule

charitha perera perer... at gmail.com
Mon Aug 6 17:11:29 CEST 2018

I'm a beginner in cp2k and when I follow tutorial, I could successfully 
optimized a water molecule with -17 a.u. total energy. But in the 
literature  it is -76 a.u. I'm wondering what kind of total energy is given 
by cp2k program?

Thank you
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