Modeling Software
Gaussian and Gaussview

Gaussian provides capabilities for electronic structure calculations for various computer operating systems. One can thoroughly investigate interesting chemical problems, including geometry optimization, vibrational spectroscopy, thermochemical properties, solvent effects, and kinetics of reactions through the study of transition states.

Gaussview helps in building and setting up calculations to be performed in Gaussian. Manipulation of bond lengths, order, and angles is made easier by the different modules present in Gaussview. Visualization of results, such as optimized geometry, infrared spectroscopy, Raman spectroscopy, and molecular orbitals, presents the opportunity to easily analyze the results of Gaussian calculations.

• Electronic structure calculations for covalent molecules and metallic clusters
• Predefined basis sets, pseudo-potentials, and calculation methods
• Easy visualization of properties and geometry in GaussView
• Able to perform Quantum Mechanics and Molecular Modeling (QM/MM) calculations simultaneously
• For further information, please refer to Gaussian 09 User’s Reference and GaussView 5 User's Reference