The ONIOM facility in Gaussian 09 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 09 make it applicable to much larger molecules. However, Gaussian's ONIOM method overcomes these limitations. Investigating the Reactivity and Spectra of Large Molecules Traditionally, proteins and other large biological molecules have been out of the reach of electronic structure methods. This article introduces several of its new and enhanced features. It 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. Weitere Informationen und Preise: Infoanforderung Gaussian 09
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