MNDO Keyword
Last Update:
12/31/2000
| Description |
This method keyword requests a semi-empirical calculation using the MNDO Hamiltonian [30,32,33,34,35,36,37,38,39, 41]. No basis set keyword should be specified.
| Availability |
Energies, “analytic” gradients, and numerical frequencies. Restricted open shell (RO) wavefunctions are limited to optimizations using the Fletcher-Powell and pseudo-Newton-Raphson methods (FP and EnOnly, respectively).
| Examples |
The MNDO energy appears in the output file as follows (followed by the x, y, and z components of the dipole moment):
Energy= -.0908412558735 NIter= 10. Dipole moment= .000000 .000000 -.739540
The energy is as defined by this 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.