Macs in Chemistry

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DIRAC 12 Released

New features in DIRAC12 (released 12/12/12) Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations

  • 2-component relativistic Effective Core Potentials (ECPs)
  • London Atomic Orbitals (LAOs) at the DFT level
  • Simple magnetic balance for NMR shieldings
  • LAO current densities
  • Overlap diagnostic for TD-DFT calculations of excitation energies
  • Pipek-Mezey localization by trust-region optimization
  • Long-range MP2/short-range DFT
  • Atomic start guess for SCF calculations
  • MP2 natural orbitals
  • Complex/Damped DFT response module
  • New Lanczos algorithm for relativistic Algebraic Diagrammatic Construction (ADC)

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