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Email the Accelrys training group to schedule on-line or on-site trainingDMol3 - 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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