DIRAC 6.0 | Advanced Computational Chemistry & Quantum Chemistry Platform
DIRAC 6.0 is a powerful, high-performance software suite for relativistic quantum chemistry calculations. It enables accurate theoretical and computational studies of molecular systems containing heavy elements, where relativistic effects on electronic structure are significant, such as in catalysis, spectroscopy, and materials science.
Core Functionality Overview:
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Relativistic Quantum Chemistry Methods: Implements state-of-the-art 4-component and 2-component relativistic Hamiltonians (Dirac-Coulomb-Breit) for precise calculations of electronic structure, energies, and properties of molecules with heavy atoms.
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Comprehensive Spectroscopy & Property Prediction: Features specialized modules for predicting a wide range of molecular properties, including NMR chemical shifts, EPR g-tensors, magneto-optical activity, and various spectroscopies (UV-Vis, X-ray).
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High-Performance Parallel Computing: Optimized for parallel execution on Linux clusters and supercomputers, enabling efficient handling of large molecular systems and demanding computational methods.
