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TeraChem one of the first molecular modeling and simulation software written from scratch, specifically designed with the CUDA architecture implemented on GPUs. It supports various DFT functionals, including the most popular functionals (BLYP, B3LYP, PBE, PBE0, etc), geometry optimization and transition state search, ab-initio molecular dynamics, time reversible Born-Oppenheimer dynamics.
License: Commercial License
OS: Linux
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