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- PM3_(chemistry) abstract "PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. The PM3 method uses the same formalism and equations as the AM1 method. The only differences are:1) PM3 uses two Gaussian functions for the core repulsion function, instead of the variable number used by AM1 (which uses between one and four Gaussians per element); 2) the numerical values of the parameters are different. The other differences lie in the philosophy and methodology used during the parameterization: whereas AM1 takes some of the parameter values from spectroscopical measurements, PM3 treats them as optimizable values.The method was developed by J. J. P. Stewart and first published in 1989. It is implemented in the MOPAC program (of which the older versions are public domain), along with the related RM1, AM1, MNDO and MINDO methods, and in several other programs such as Gaussian, CP2K, GAMESS (US), GAMESS (UK), PC GAMESS, Chem3D, AMPAC, ArgusLab, BOSS, and SPARTAN.The original PM3 publication included parameters for the following elements: H, C, N, O, F, Al, Si, P, S, Cl, Br, and I. The PM3 implementation in the SPARTAN program includes PM3tm with additional extensions for transition metals supporting calculations on Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir, Pt, and Gd. Many other elements, mostly metals, have been parameterized in subsequent work.A model for the PM3 calculation of lanthanide complexes, called Sparkle/PM3, was also introduced.".
- PM3_(chemistry) thumbnail Aplysin-Spartan-PM3-3D-balls.png?width=300.
- PM3_(chemistry) wikiPageExternalLink www.sparkle.pro.br.
- PM3_(chemistry) wikiPageID "2235200".
- PM3_(chemistry) wikiPageLength "4315".
- PM3_(chemistry) wikiPageOutDegree "59".
- PM3_(chemistry) wikiPageRevisionID "609430726".
- PM3_(chemistry) wikiPageWikiLink AMPAC.
- PM3_(chemistry) wikiPageWikiLink Aluminium.
- PM3_(chemistry) wikiPageWikiLink ArgusLab.
- PM3_(chemistry) wikiPageWikiLink Austin_Model_1.
- PM3_(chemistry) wikiPageWikiLink BOSS_(molecular_mechanics).
- PM3_(chemistry) wikiPageWikiLink Bromine.
- PM3_(chemistry) wikiPageWikiLink CP2K.
- PM3_(chemistry) wikiPageWikiLink Calcium.
- PM3_(chemistry) wikiPageWikiLink Carbon.
- PM3_(chemistry) wikiPageWikiLink Category:Semiempirical_quantum_chemistry_methods.
- PM3_(chemistry) wikiPageWikiLink ChemDraw.
- PM3_(chemistry) wikiPageWikiLink Chlorine.
- PM3_(chemistry) wikiPageWikiLink Chromium.
- PM3_(chemistry) wikiPageWikiLink Cobalt.
- PM3_(chemistry) wikiPageWikiLink Computational_chemistry.
- PM3_(chemistry) wikiPageWikiLink Copper.
- PM3_(chemistry) wikiPageWikiLink Firefly_(computer_program).
- PM3_(chemistry) wikiPageWikiLink Fluorine.
- PM3_(chemistry) wikiPageWikiLink GAMESS_(UK).
- PM3_(chemistry) wikiPageWikiLink GAMESS_(US).
- PM3_(chemistry) wikiPageWikiLink Gadolinium.
- PM3_(chemistry) wikiPageWikiLink Gaussian_(software).
- PM3_(chemistry) wikiPageWikiLink Hafnium.
- PM3_(chemistry) wikiPageWikiLink Hydrogen.
- PM3_(chemistry) wikiPageWikiLink Iodine.
- PM3_(chemistry) wikiPageWikiLink Iridium.
- PM3_(chemistry) wikiPageWikiLink Iron.
- PM3_(chemistry) wikiPageWikiLink MINDO.
- PM3_(chemistry) wikiPageWikiLink MNDO.
- PM3_(chemistry) wikiPageWikiLink MOPAC.
- PM3_(chemistry) wikiPageWikiLink Manganese.
- PM3_(chemistry) wikiPageWikiLink Molybdenum.
- PM3_(chemistry) wikiPageWikiLink NDDO.
- PM3_(chemistry) wikiPageWikiLink Nickel.
- PM3_(chemistry) wikiPageWikiLink Nitrogen.
- PM3_(chemistry) wikiPageWikiLink Osmium.
- PM3_(chemistry) wikiPageWikiLink Oxygen.
- PM3_(chemistry) wikiPageWikiLink Palladium.
- PM3_(chemistry) wikiPageWikiLink Phosphorus.
- PM3_(chemistry) wikiPageWikiLink Platinum.
- PM3_(chemistry) wikiPageWikiLink Quantum_mechanics.
- PM3_(chemistry) wikiPageWikiLink Rhenium.
- PM3_(chemistry) wikiPageWikiLink Rhodium.
- PM3_(chemistry) wikiPageWikiLink Ruthenium.
- PM3_(chemistry) wikiPageWikiLink Semi-empirical_quantum_chemistry_method.
- PM3_(chemistry) wikiPageWikiLink Silicon.
- PM3_(chemistry) wikiPageWikiLink Spartan_(software).
- PM3_(chemistry) wikiPageWikiLink Sulfur.
- PM3_(chemistry) wikiPageWikiLink Tantalum.
- PM3_(chemistry) wikiPageWikiLink Technetium.
- PM3_(chemistry) wikiPageWikiLink Titanium.
- PM3_(chemistry) wikiPageWikiLink Tungsten.
- PM3_(chemistry) wikiPageWikiLink Vanadium.
- PM3_(chemistry) wikiPageWikiLink Zinc.
- PM3_(chemistry) wikiPageWikiLink Zirconium.
- PM3_(chemistry) wikiPageWikiLink File:Aplysin-Spartan-PM3-3D-balls.png.
- PM3_(chemistry) wikiPageWikiLinkText "PM3 (chemistry)".
- PM3_(chemistry) wikiPageWikiLinkText "PM3".
- PM3_(chemistry) wikiPageUsesTemplate Template:Cite_encyclopedia.
- PM3_(chemistry) wikiPageUsesTemplate Template:Cite_journal.
- PM3_(chemistry) wikiPageUsesTemplate Template:Quantum-stub.
- PM3_(chemistry) subject Category:Semiempirical_quantum_chemistry_methods.
- PM3_(chemistry) hypernym Method.
- PM3_(chemistry) type Software.
- PM3_(chemistry) type Mechanic.
- PM3_(chemistry) type Method.
- PM3_(chemistry) comment "PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. The PM3 method uses the same formalism and equations as the AM1 method.".
- PM3_(chemistry) label "PM3 (chemistry)".
- PM3_(chemistry) sameAs Q7119715.
- PM3_(chemistry) sameAs PM3_(chemie).
- PM3_(chemistry) sameAs PM3.
- PM3_(chemistry) sameAs m.06y3q0.
- PM3_(chemistry) sameAs Метод_РМ3.
- PM3_(chemistry) sameAs Q7119715.
- PM3_(chemistry) wasDerivedFrom PM3_(chemistry)?oldid=609430726.
- PM3_(chemistry) depiction Aplysin-Spartan-PM3-3D-balls.png.
- PM3_(chemistry) isPrimaryTopicOf PM3_(chemistry).
