hide
Free keywords:
-
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.
