DMol³

• State of the art density functional code for molecules, surfaces, and crystals with highly efficient numerical basis
• Applicable to all types of molecular systems, insulating crystals, and surfaces
• Successful applications to organic chemistry, organometallics, zeolites, oxide surfaces, polymerization catalysis, molecular crystals, and chemical vapor deposition
• Calculation methods include:
  • Self-consistent DFT for closed and open shell systems
  • DFT calculations for crystals and surfaces with adsorbates
  • Local DFT functionals: PWC, VMN, JMW & KS
  • GGA DFT functionals: PW91, BLYP, BP, PBE and more
  • Optional relativistic corrections
  • all electron or semilocal pseudopotentials
  • tetrahedron method for k-space integrations in metallic solids
• Capabilities include:
  • Energies and binding energies
  • Structural optimizations
  • Vibrational frequencies/IR absorption, example: rocksalt vibrations
  • Constrained optimizations
  • Transition state searching
  • intrinsic reaction coordinate (IRC) finding
  • DFT-MD with thermostats
  • Polarizabilities
  • Dipole moments
  • Partial charges with Mulliken or Hirshfeld analysis
  • Display of orbitals, densities, and potential
  • Mayer bond orders
  • Thermochemical properties
  • Nuclear electric field gradients
  • Densities of states
  • Bandstructure plots (also with band-population analysis)
  • Fermi surface
  • Tersoff-Hamann surfaces for tunnel microscopy
  • COSMO model for molecules and surfaces: interfaces at liquids
  • UV + visible spectra: TDDFT