Force-Field and Molecular Orbital Calculations in Organosulfur Chemistry
Chemical structure and energy calculations1 are unique among the available research tools in that they do not require the molecule in question to have been made or isolated — or even that it is capable of existence. Calculations are capable of delivering structures, energies and electronic properties such as dipole moments, charge distributions or ionization potentials with reasonable accuracy at a fraction of the cost (both financial and in time and effort) of comparable experimental studies. Two main types of structure and energy calculation are available: force-field (molecular-mechanics) and molecular orbital (MO) calculations. The latter can be subdivided into the semiempirical (MINDO/3, MNDO, AM1, PM3 etc.) and ab initio techniques. The object of this article is to provide an overview of the cost (in computer time), applicability and accuracy of the various methods.
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