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DMol3 - Materials Studio Training

This course is available both on-site and on-line:

  • On-line: 3 hours
  • On-site: 1 day

On completion of the workshop the user will have covered:

  • Basic concepts on molecular modeling (internal coordinates, numerical basis sets, core treatment, exchange-correlation potentials, smearing )
  • Solvent effects
  • Basic concepts in solid state modeling (bands, slabs, gaps, reciprocal space, periodic boundary conditions, Bloch’s theorem)
  • SCF
  • Tasks (energy, geometry optimisation, dynamics, transition states)
  • Properties (band structures, density of states (DOS), electron density, electrostatics, frequency à thermodynamic properties, Fukui functions, orbitals, population analysis)

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