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:
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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.
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Prediction of Molecular Properties & Spectra: Calculates a variety of molecular properties including NMR chemical shifts, optical rotation, Raman and IR spectra, and thermodynamic parameters.
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High-Performance Parallel Computing: Optimized for parallel execution on Linux clusters and multi-core workstations, enabling efficient computation of large molecular systems and complex reaction mechanisms.
