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| semiempirical quantum chemistry methods | |
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Later, it was essentially replaced by two new methods, PM3 and AM1 , which are similar but have different parameterisation methods. The extension by W. Thiel's group, called MNDO/d, which adds d functions, is widely used for Organometallic compounds. It is included in GAMESS (UK) . MNDOC, also from W. Thiel's group, explicitly adds correlation effects though second order Perturbation Theory with the parameters fitted to experiment from the correlated calculation. In this way, the method should give better results for systems where correlation is particularly important and different from that in the ground state molecules from the MNDO training set. This include excited states and transition states. However Cramer (see refence below) argues that "thr model has not been compared to other NDDO models to the degree necessary to evaluate whether the formalism lives up to that potential. REFERENCES MNDO
MNDO/d
MNDOC
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