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Highly capable quantum chemistry software packages that offer robust electronic structure calculations. Many of these tools are free for academic and non-profit use.

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HyperChem is a molecular modeling software developed by Hypercube, Inc. The software allows users to create, manipulate, and analyze molecular models, as well as simulate various chemical and physical properties of molecules. HyperChem offers a range of advanced features, including molecular mechanics, molecular dynamics, quantum mechanics, and Monte Carlo simulations.

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A program for ab initio molecular quantum chemistry that can compute a wide range of molecular properties.