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Journal Article

The MNDOC Method, a Correlated Version of the MNDO Model

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Thiel, W. (1981). The MNDOC Method, a Correlated Version of the MNDO Model. Journal of the American Chemical Society, 103(6), 1413-1420. doi:10.1021/ja00396a021.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-F5E4-A
Explicit inclusion of electron correlation into the MNDO model leads to the semiempirical MNDOC method which is parametrized for the elements H, C, N, and 0. Correlation is treated in MNDOC by second-order Brillouin-Wigner perturbation theory with Epstein-Nesbet energy denominators, although it is shown that configuration interaction approaches can also be applied with the use of unmodified MNDOC parameters. Calculated heats of formation and geometries for closed-shell ground states are of similar accuracy in MNDOC and MNDO which is rationalized by an analysis of the MNDOC correlation effects in these systems.