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Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations

Woodcock, H Lee; Hodoscek, Milan; Gilbert, Andrew; Gill, Peter; Schaefer, Henry F; Brooks, Bernard R


A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition,

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.20587


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