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Gaussian 16 is a sophisticated software package used for computational chemistry and molecular modeling. It offers a wide range of functionalities for quantum chemistry calculations, allowing scientists and researchers to predict the properties of molecules and reactions. Key features of Gaussian 16 include the ability to model electronic structures, predict molecular energies, optimize geometries, and simulate vibrational and electronic spectra.

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Steps

Get an interactive desktop:

First, log into the supercomputer of choice’s web portal and launch an interactive desktop. Then open the terminal application.

Loading Gaussian:

module load gaussian/g16

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