Density Functional Theory (DFT), semi-empirical methods, and high-level ab initio electronic structure calculations. Best For: Large molecules and transition metal complexes. Cost: Free for academic and non-commercial use.
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: Intel Xeon, AMD EPYC, or modern multi-core desktop CPUs. Density Functional Theory (DFT)
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Support for a wide range of spectra, including VCD, ROA, and NMR.