Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation - researchr publication authors

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Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. Journal of Computational Chemistry, 31(4):778-790, 2010. [doi]

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