Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations
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,
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|Source:||Journal of Computational Chemistry|
|01_Woodcock_Interfacing_Q-chem_and_CHARMM_2007.pdf||553.47 kB||Adobe PDF||Request a copy|
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