[CP2K:10610] Optimizing a water molecule
perer... at gmail.com
Tue Aug 7 18:15:09 CEST 2018
That's kind of make sense. Thank you.
On Monday, August 6, 2018 at 8:13:20 PM UTC-4, Lucas Lodeiro wrote:
> 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):
> 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.
> 2018-08-06 11:11 GMT-04:00 charitha perera <pere... at gmail.com
>> 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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