Optimizing a water molecule

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


Hello,
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180806/d671d18d/attachment.html>


More information about the CP2K-user mailing list