DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules - researchr publication

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Anan Wu, Xin Xu. DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules. Journal of Computational Chemistry, 33(16):1421-1432, 2012. [doi]

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