Advanced Electronic Structure Program
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide.
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide.
Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments.
Based on the Schrödinger equation, Gaussian provides accurate predictions of molecular properties, enabling researchers to study chemical systems that are difficult or impossible to investigate experimentally. The program implements a wide range of quantum chemical methods, from basic semi-empirical calculations to sophisticated correlated methods.
With Gaussian, researchers can model chemical reactions, predict spectroscopic properties, study excited states, calculate thermochemical properties, and investigate many other chemical phenomena. The software is continuously updated with the latest methodological advances, ensuring that users have access to state-of-the-art computational tools.
Self-consistent field methods
Various functionals including hybrid DFT
MP2, CCSD(T), CASSCF, and more
Fast calculations for large systems
IR, Raman, NMR, UV-Vis spectra
Enthalpies, free energies, heat capacities
Polarizabilities, hyperpolarizabilities
Transition states, intrinsic reaction coordinates
Wide range of quantum chemical methods from basic to advanced, suitable for diverse chemical problems.
Optimized algorithms for efficient calculations on systems ranging from small molecules to large complexes.
GaussView provides graphical interface for building molecules, setting up calculations, and visualizing results.
Support for parallel processing on multi-core workstations and computing clusters.
Extensive manuals, tutorials, and examples to help users get the most from Gaussian.
Large user community and technical support for researchers worldwide.
Gaussian is used across numerous scientific disciplines for a wide variety of applications.
Reaction mechanisms, stereochemistry, and synthetic pathway analysis.
Coordination compounds, organometallics, and catalysis studies.
Enzyme mechanisms, drug-receptor interactions, and biomolecular modeling.
Nanomaterials, polymers, surfaces, and solid-state properties.
Interpretation and prediction of IR, NMR, UV-Vis spectra.
Atmospheric reactions, pollutant degradation, and green chemistry.
Join thousands of researchers worldwide who rely on Gaussian for their quantum chemical calculations and molecular modeling needs.
