Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters

Dewar, Michael J. S.; Thiel, Walter

doi:10.1021/ja00457a004

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Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters

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Dewar, M. J. S., & Thiel, W. (1977). Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters. Journal of the American Chemical Society, 99(15), 4899-4907. doi:10.1021/ja00457a004.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-07A7-2

Abstract

The basic approximations of the MNDO (modified neglect of diatomic overlap) method are described including a semiempirical model for the two-center repulsion integrals. Parametric functions for the various terms in the MNDO Fock matrix are then chosen which contain atomic parameters only (no bond parameters). Using a nonlinear least-squares iterative optimization technique, numerical values of the parameters are determined for the elements H, C, N, O. Finally, the main differences between the MNDO and MINDO methods are discussed.