Name

PM6 — The PM6 Hamiltonian will be used.

Synopsis

 PM6 

Description

The PM6 method will be used for calculation. [56] See Table 3.2, “Elemental Parameter Sets for all methods (except MINDO3)” for a complete listing of the 70 elements that are supported by this method.

This method does include three special correction terms in addition to the standard parameters. The first term is a correction for carbon triple bonds. The second term is added to correct secondary and tertiary amines. The third is improve the model chemistry for H2. These correction terms can be turned off by including the keyword NC-PM6.

Abbreviation:

none

Requires:

none

Default value:

none

See also:

AM1, AM1-D3H4, AM1-FS2, MINDO3, MNDO, MNDOC, MNDOD, NC-PM6, PM3, PM3-D3H4, PM6-D3H4, RM1, RM1-D3H4, SAM1, SAM1D



[56] J.J.P. Stewart. J. Mol. Model. 2007. 13. 1173-1213.