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Several software packages are available for wavefunction calculations, including Spartan, Gaussian, and Molpro. These packages provide a range of tools and methods for calculating wavefunctions, including Hartree-Fock, density functional theory (DFT), and post-Hartree-Fock methods.

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Wavefunction, Inc. is a company known for developing software used in chemistry and materials science, particularly in quantum chemistry and molecular modeling. Spartan is one of their products, designed for computational chemistry and used by researchers and students for studying molecular structures, properties, and reactions.

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for evaluating IR, UV-Vis, and NMR shifts to confirm a molecule's identity.

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A powerful, modern quantum chemistry program package that features comprehensive electronic structure methods. Hidden malware disguised as the software installer or

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Originally supported Windows (XP, Vista), Macintosh (OS X 10.4/10.5), and Linux.