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

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/5237319d-2db4-421a-a67a-cb59730ee625n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5237319d-2db4-421a-a67a-cb59730ee625n%40googlegroups.com</a>.<br />