QMMM interface
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Two-level hybrid calculation (QM/MM, QM/QM', ...) using a subtractive scheme similar to ONIOM[1,2].
Keywords
- qmmm_core
- qmmm_qm_charge
- qmmm_cut_bonds
- qmmm_rename_residues
- qmmm_add_ter
- qmmm_geometry_only
- polarized
- atomic_charges_read
- microiterations
The methods of calculations are specified in subsections
- qmmm_method_hi
- qmmm_method_lo
A subsection
- qmmm_method_lo_mmpart
allows to modify the MM calculation of the complete system but not the MM calculation of the QM region. Keywords used here are added to or override the ones in qmmm_method_lo.
References
[1] M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, K. Morokuma, ONIOM: A multilayered integrated MO+MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)+H-2 oxidative addition, Journal of Physical Chemistry 100(50), 19357-19363, 1996
[2] S. Dapprich, I. Komaromi, K. S. Byun, K. Morokuma, M. J. Frisch, A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives, J. Mol. Struct. Theochem 461, 1-21, 1999