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Gaussian


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OS: Linux, Windows, Mac

Methods: many



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. 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.


Some of the many Features:
Enhanced ONIOM Method
Solvent Effects
Periodic Boundary Conditions (PBC)
Molecular Dynamics
Excited States
Molecular Properties


Link: http://www.gaussian.com/


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