[CP2K-user] [CP2K:18382] problem with basis set

['AMIT KUMAR' via cp2k]

I simulated the same at the DZVP-GTH basis set then it did not provide
an abrupt result with the same functional, but when I changed the basis set
to aug-DZVP-GTH basis set then the result is abnormal.
with regards



*Amit Kumar Research ScholarDepartment of ChemistryMNIT Jaipur*


On Wed, Jan 25, 2023 at 2:12 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> your XC section asks for a non complete functional. See the examples for
> correct definition of
> functionals.
> I would also strongly advice to test new setups on smaller systems before
> starting MD on
> such large systems.
>
> regards
> JH
>
> ________________________________________
> From: 'AMIT KUMAR' via cp2k <cp2k at googlegroups.com>
> Sent: Wednesday, January 25, 2023 6:24 AM
> To: cp2k
> Subject: [CP2K:18381] problem with basis set
>
> I want to simulate the water molecule at aug--DZVP-GTH basis set with blyp
> functional, but
> after one step there is a drastic change in temperature and kinetic energy
> occurs.
> I have attached the input file and energy file below. what I have done
> wrong.
>
> Thanks a lot
>
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