Taxol molecule optimized using Gaussian 94's
redundant internal coordinates optimization procedure.
Expanding the limits of computational chemistry.SM
About Gaussian 94
Gaussian 94 is the latest in the Gaussian series of electronic structure programs. It is designed to model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics. Theoretical chemists can use Gaussian 94 to perform basic research in established and emerging areas of chemical interest. Experimental chemists can use it to study molecules and reactions of definite or potential interest, including both stable species and compounds which are difficult or impossible to observe experimentally, such as short-lived intermediates and transition structures.
Gaussian 94 can predict energies, molecular structures, vibrational frequencies and numerous molecular properties for systems in the gas phase and in solution, and it can model both their ground state and excited states. Chemists can apply these fundamental results to their own investigations, using Gaussian 94 to explore chemical phenomena like substituent effects, reaction mechanisms, and electronic transitions.