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    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    14 years 14 days ago
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
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    Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
    H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
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