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279. MINDO/3: Modified Intermediate Neglect of
Differential Overlap
by M.J.S. Dewar, H. Metiu, P. J. Student, A. Brown, R. C. Bingham, D. H. Lo, C. A. Ramsden, H. Kollmar, P. Weiner, and P. K. Bischof, Department of Chemistry, University of Texas, Austin, Texas 78712 MINDO/3 represents the endpoint in a series of developments spanning many years, with MINDO/1 and MINDO/2 as its direct predecessors. The purpose of these efforts has been to develop a calculational tool of sufficient accuracy and reliability to permit chemists calculational access to important information which is experimentally inaccessible. This system automatically calculates the geometry and energy of a molecule by minimizing the energy with respect to all geometrical parameters. Heat of atomization is found by subtracting the energies of the component atoms. Heat of atomization is then converted to heat of formation using experimental values for heats of formation of gaseous atoms. This system has options for open-shell calculations (radical and triplets) by the "half-electron" method and for inclusion of CI with the lowest doubly excited configuration (for biradical-like species) together with the DFP geometry program. In the DFP geometry program, minimization of a real valued function of an N-component real vector is accomplished by the Davidon-Fletcher-Powell algorithm. This system is parameterized to handle the following atoms: H, B, C, N, O, F, Si, P, S, and Cl. Pertinent recent references: R. C. Bingham, M.J.S. Dewar and D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975); Also see: J. Am. Chem. Soc., 97, 1294 (1975); J. Am. Chem. Soc., 97, 1302 (1975); and J. Am. Chem. Soc., 97, 1307 (1975). FORTRAN IV (CDC 6600) Lines of Code: 4645 Recommended Citation: M.J.S. Dewar et al., QCPE 11, 279 (1975). |