PM3 and PM3MM Keywords
Last Update:
12/31/2000
| Description |
The method keywords request a semi-empirical calculation using the PM3 Hamiltonian [42-43]. 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.
| Availability |
Energies, “analytic” gradients, and numerical frequencies.
| Examples |
The 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.