The ONIOM facility in Gaussian 03 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 03 make it applicable to much larger molecules. However, Gaussian 03's ONIOM method overcomes these limitations. Traditionally, proteins and other large biological molecules have been out of the reach of electronic structure methods.
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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. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03W | OS:win 98,ME,XP | Size:118 Mb
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Gaussian 03W - Chemistry electronic structure Software
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