[CP2K-user] [CP2K:17994] Basic question on cp2k capabilities

[Carl Ross]

I'm a physicist but with a good understanding of numerical techniques.

I'm involved with a project for which radium chemistry is important. 
Because radium is radioactive laboratory experiments are difficult.

I would to know whether modern computational chemistry techniques can make 
useful predictions regarding radium chemistry.

To be specific, what could cp2k tell us about RaO and how it compares to 
its chemical analog, BaO?

Any advice appreciated,

Carl

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