On the example of full geometry optimization of cucurbit[6]uril within the density functional theory, comparison of performance of TeraChem software package fully based on CUDA technology with widely used quantum-chemical software packages has been made.
теория функционала плотности, квантовая химия, графический ускоритель, CUDA, TeraChem, density functional theory, quantum chemistry, GPU, CUDA, TeraChem
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