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An improved set of mndo parameters for sulfur
Michael J S Dewar1, Charles H Reynolds1
1Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712.
Abstract:
The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.
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