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- MNDO abstract "MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was developed in the group of Michael Dewar. It is also part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), Gaussian, ORCA and CP2K programs.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 reference below) argues that \"the model has not been compared to other NDDO models to the degree necessary to evaluate whether the formalism lives up to that potential.".
- MNDO wikiPageID "2235160".
- MNDO wikiPageLength "3452".
- MNDO wikiPageOutDegree "20".
- MNDO wikiPageRevisionID "696958824".
- MNDO wikiPageWikiLink AMPAC.
- MNDO wikiPageWikiLink Austin_Model_1.
- MNDO wikiPageWikiLink CP2K.
- MNDO wikiPageWikiLink Category:Semiempirical_quantum_chemistry_methods.
- MNDO wikiPageWikiLink Computational_chemistry.
- MNDO wikiPageWikiLink Firefly_(computer_program).
- MNDO wikiPageWikiLink GAMESS_(UK).
- MNDO wikiPageWikiLink GAMESS_(US).
- MNDO wikiPageWikiLink Gaussian_(software).
- MNDO wikiPageWikiLink MINDO.
- MNDO wikiPageWikiLink MOPAC.
- MNDO wikiPageWikiLink Michael_J._S._Dewar.
- MNDO wikiPageWikiLink NDDO.
- MNDO wikiPageWikiLink ORCA_(Quantum_Chemistry_Program).
- MNDO wikiPageWikiLink Organometallic_chemistry.
- MNDO wikiPageWikiLink PM3_(chemistry).
- MNDO wikiPageWikiLink Perturbation_theory.
- MNDO wikiPageWikiLink Quantum_mechanics.
- MNDO wikiPageWikiLinkText "MNDO".
- MNDO wikiPageWikiLinkText "MNDO/MNDO(D)".
- MNDO wikiPageWikiLinkText "MNDO/d".
- MNDO wikiPageWikiLinkText "modified neglect of differential diatomic overlap approximation".
- MNDO wikiPageUsesTemplate Template:Chemistry-stub.
- MNDO wikiPageUsesTemplate Template:Cite_book.
- MNDO wikiPageUsesTemplate Template:Cite_journal.
- MNDO wikiPageUsesTemplate Template:Quantum-stub.
- MNDO wikiPageUsesTemplate Template:Reflist.
- MNDO subject Category:Semiempirical_quantum_chemistry_methods.
- MNDO hypernym Method.
- MNDO type Software.
- MNDO type Mechanic.
- MNDO type Method.
- MNDO comment "MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was developed in the group of Michael Dewar.".
- MNDO label "MNDO".
- MNDO sameAs Q6716898.
- MNDO sameAs m.06y3m7.
- MNDO sameAs Q6716898.
- MNDO wasDerivedFrom MNDO?oldid=696958824.
- MNDO isPrimaryTopicOf MNDO.