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Density Functional dispersion correction : DFT-D3

Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg, J. Chem. Phys. 132, 154104 (2010). Density Functional dispersion correction : DFT-D3. Introducció. Forces de dispersió: forces intermoleculars febles entre sistemes no polars (multipols temporals).

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Density Functional dispersion correction : DFT-D3

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  1. Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg, J. Chem. Phys. 132, 154104 (2010) DensityFunctionaldispersioncorrection: DFT-D3

  2. Introducció • Forces de dispersió: forces intermoleculars febles entre sistemes no polars (multipols temporals). • Problemes amb l’ús de la teoria DFT: errors importants. • Existència de diferents mètodes per corregir els errors: entre ells DFT-D3.

  3. DensityFunctionaldispersioncorrection: DFT-D3 • Presenta avantatges respecte altres mètodes: menor grau d’empiricisme, major acuracitat, etc. • Es basa en:

  4. DFT-D3: Com utilitzar-lo • Dades necessàries: • Geometria òptima (coord. xyz) • Funcional DFT • Hpiqc, script: “GrimmeD3” • S’obté la correcció de l’Energia de Dispersió per al cas concret (molècula+funcional)

  5. DFT-D3: Exemple: Perfil de reacció XYZ Angstroms Hpiqc/users/josepm/FEIV/DFTD3 estructura1_bp Opt Freq  Total E & optim geometry GrimmeD3 estructura1_bp b3-lyp D3 Grime E: Edisp /kcal,au: -50.2160 -0.08002435 Total E + D3 Grime E = DFT-D3 Energy Hpiqc/users/josepm/FEIV/ DFTD3 estructura1_bp.gd3 *Exemples: Hpcc/users/mgarcia/DFT-D3_exemples

  6. DFT-D3: Exemple: Perfil de reacció

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