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
The subsections
- qmmm_method_lo_mmpart
- qmmm_method_lo_qmpart
allows to modify the MM calculations of the complete system and QM region separately. 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