[CP2K:10610] Optimizing a water molecule

charitha perera perer... at gmail.com
Tue Aug 7 16:15:09 UTC 2018

That's kind of make sense. Thank you.

On Monday, August 6, 2018 at 8:13:20 PM UTC-4, Lucas Lodeiro wrote:
> Hi!
> I have never done that tutorial, and maybe what I said a priori does not 
> make sense, if this is the case I apologize.
> A water molecule have -76 Ha of energy in an all electron calculation, 
> like as a tipical Gaussian09 calculation (with a numeric discrepancies), or 
> this paper (complex all electron calculations):
> https://aip.scitation.org/doi/abs/10.1063/1.3665391?journalCode=jcp
> But, as far as I know, and i think in your case it is like that, CP2K use 
> a pseudopotential (PP) aproximation, and is not an all electron 
> calculation, therefore the energy of water molecules will be great refered 
> to the all electron calculation, because PP remove the core electrons from 
> the energy calculation (but there are presents in the hamiltotian 
> potentials somehow). For that the energy of a PP calculation does not have 
> a physical interpretation unlike all electron calculation.
> Regards
> 2018-08-06 11:11 GMT-04:00 charitha perera <pere... at gmail.com 
> <javascript:>>:
>> 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
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