Tags :Electronic Structure

Gaussian 16 for Linux | Advanced Computational Chemistry & Electronic Structure Modeling Software Gaussian 16 for Linux is a comprehensive, high-performance computational chemistry software package widely used for electronic structure modeling and quantum chemical calculations. It provides researchers with a broad range of methods to predict the energies, molecular structures, vibrational frequencies, and molecular properties of chemical systems. Core Functionality Overview: Comprehensive Quantum Chemistry Methods: Implements a wide array of ab initio, density functional theory (DFT), semi-empirical, and molecular mechanics methods for accurate modeling of molecules and reactions. Prediction of Molecular Properties & Spectra: Calculates a variety of molecular properties including NMR chemical shifts, optical rotation, Raman and IR spectra, and thermodynamic parameters. High-Performance Parallel Computing: Optimized for parallel execution...

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: 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. 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). High-Performance Parallel Computing: Optimized for parallel execution on Linux clusters...