Home
Keywords
News
Edit
History
Recent changes
New version:
Cuby4
documentation
is here
back to
Interfaces
QMMM interface
New name
Password
Show page
Syntax
{BACK:Interfaces} 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'''
Password
Edit summary