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)