Extension of MNDO to d orbitals: parameters and results for silicon

Thiel, Walter; Voityuk, Alexander A.

doi:10.1016/0166-1280(94)85037-2

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Extension of MNDO to d orbitals: parameters and results for silicon

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Thiel, W., & Voityuk, A. A. (1994). Extension of MNDO to d orbitals: parameters and results for silicon. Journal of Molecular Structure (Theochem), 313, 141-154. doi:10.1016/0166-1280(94)85037-2.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-1215-B

Abstract

The MNDO/d method has been parametrized for silicon. Extensive test calculations for a set of standard test molecules indicate significant improvements over MNDO and slight consistent improvements over AM1 and PM3. The mean absolute error in calculated heats of formation is 6.3 kcal mol⁻¹ for 84 silicon compounds. Comparisons with high-level ab initio results show that MNDO/d preserves this accuracy when treating a large variety of molecules with unusual bonding situations, whereas the established MNDO-type methods without d orbitals suffer from much larger deviations in such cases. Some systematic MNDO/d errors for silicon compounds are documented.