[CP2K-user] Energy calculation using CP2K vs Gaussian

[Fabian Ducry]

Dear Ramanish,

I don't know what you consider very long, on my machine it takes less than 
30 seconds on 4 cpus. But CP2K is not optimized to handle small molecules, 
see e.g. the 2nd post in this recent discussion: 
https://groups.google.com/forum/#!searchin/cp2k/gaussian|sort:date/cp2k/iDsVrvMyFBA/zTdEDUK5AQAJ

To improve your input file you can add this section to DFT%SCF
&OUTER_SCF
  MAX_SCF 10
  EPS_SCF 1.0E-7
&END OUTER_SCF

and change 

DFT%SCF%MAX_SCF to 30

Best,
Fabian


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