[CP2K-user] [CP2K:21655] Differences in energy calculation results for single molecules

[Soma]

Structural optimization calculations of ibuprofen were performed based on 
the reference literature, but there were discrepancies in the values（*mine:-116.8 
Hartree，reference:-656.2 Hartree*）. I want to know the reason. I am sharing 
the condition of DFT calculation below.
【my condition】
Software:CP2K
Functionals:PBE
Basis Functions:DZVP-MOLOPT-SR-GTH
Solvent effect:None
SCF Convergence:1.0E-4 Hartree
Energy Convergence:1.0E-14 Hartree
Maximum number of iteration for SCF calculation:400
Periodic boundary:None
Molecule modeling soft:Avogadro
【Reference】
Software:Materials Studio(v7.0)
Functionals:GGA (with PW91)
Basis Functions:The double numeric polarization (DNP)
Solvent effect:water (COSMO)
SCF Convergence:1.0E-4 Hartree
Energy Convergence:1.0E-14 Hartree
Maximum number of iteration for SCF calculation:unknown
Periodic boundary:unknown
Molecule modeling soft:unknown

I understand that different conditions can lead to different results, but I 
wonder  that the results are so different.

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