CUBY logo
back to Interfaces

QMMM interface

This revision is from 2010/12/02 21:35. You can Restore it.

Two-level hybrid calculation (QM/MM, QM/QM', ...) using a subtractive scheme similar to ONIOM[1,2]. The QMMM tutorial shows how to setup a calculation.


The methods of calculations are specified in subsections

The subsections

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.


[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