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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