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Build molecules in 3D and set up computational chemistry: draw and optimise structures with force fields, generate input for NWChem, Gaussian, ORCA and Psi4, and visualise orbitals, vibrations and electron density from the results.
Build molecules in 3D and set up computational chemistry: draw and optimise structures with force fields, generate input for NWChem, Gaussian, ORCA and Psi4, and visualise orbitals, vibrations and electron density from the results.