Optimization of Parameters for Semiempirical Methods 2. Applications
FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO
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MNDOAM1-type parameters for twelve elements have been optimized using a newly developed method for optimizing parameters for semiempirical methods. With the new method, MNDO-PM3, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcalmol, and for 106 hypervalent compounds, 13.6 kcalmol. For MNDO the equivalent difference are 13.9 and 75.8 kcalmol, while those for AM1, in which MNDO parameters are used for aluminum, phosphorus, and sulfur, are 12.7 and 83.1 kcalmol, respectively. Average errors for ionization potentials, bond angles, and dipole moments are intermediate between those for MNDO and AM1, while errors in bond lengths are slightly reduced.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy