[CP2K:10610] Optimizing a water molecule

[Lucas Lodeiro]

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 <perer... at gmail.com>:

> 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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