QM - Accelrys

DMol3 DMol Overview
3 Overview
• DMol 3 uses DFT to predict structures, energies,
electronic properties
• Works for molecular and periodic systems
• Extremely fast
– Numerical basis sets provide a rapid means of evaluating
Coulomb and exchange-correlation potentials
– Provides options to trade off between computational cost
and accuracy
• Delley, J. Chem. Phys.113, 7756 (2000)
– Energy calculations on drug-size molecules require few
minutes on typical laptop
© 2007 Accelrys, Inc.
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