gaussian software free download for windows

These techniques yield molecular structures and properties results that are in very good agreement with experiment. In addition, the program’s option to include electronic embedding within ONIOM calculations enables both the steric and electrostatic properties of the entire molecule to be taken into account when modeling processes in the high accuracy layer (e.g., an enzyme’s active site). The ONIOM facility in Gaussian provides substantial performance gains for geometry optimizations via a quadratic coupled algorithm and the use of micro-iterations.

Calibration studies have demonstrated that the resulting predictions are essentially equivalent to those that would be produced by the high accuracy method. This computational technique models large molecules by defining two or three layers within the structure that are treated at different levels of accuracy. ONIOM first appeared in Gaussian 98, and several significant innovations in Gaussian make it applicable to much larger molecules. However, Gaussian’s ONIOM method overcomes these limitations. Traditionally, proteins and other large biological molecules have been out of the reach of electronic structure methods.

Investigating the Reactivity and Spectra of Large Molecules Gaussion can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types.

Gaussian software free download for windows