method keywords request a semi-empirical calculation using the PM3 Hamiltonian
[55,56]. The parameter
for Li has been updated as specified in .
PM3MM specifies the PM3 model including the optional molecular mechanics
correction for HCON linkages. No basis set keyword should be specified with either
of these keywords.
gradients, and numerical frequencies.
PM3 energy appears in the output file as follows (followed by the x, y, and z
components of the dipole moment):
Energy= -.080731473251 NIter= 10.
Dipole moment= .000000 .000000 -.739540
The energy is
as defined by the PM3 semi-empirical model. Note that energy differences computed
from the values in semi-empirical calculations are in Hartrees and may be compared
directly with energy differences computed from jobs using other methods.