| Semi-Empirical Module | |
|---|---|
| Keyword | Result |
| MMOK | Keeps amide nitrogen planar, using MM correction |
| HHON | Turn on H-H repulsions in PM3 |
| MAXCYCLE=N | Sets maximum number of SCF iterations to N; default is 200 |
| OPTCYCLE=N | Sets maximum number of geometry optimization cycles to N; default = 20 + number of geom. parameters |
| CONVERGE=F | Set SCF convergence criterion to be F |
| ENERGY=F | Set SCF energy convergence to F; default is 1 x 10-6 |
| MODE=N | Follow mode N in a transition state optimization |
| INTENSITY | Calculate intensities of IR absorptions |
| NOSYMTRY | Turn off use of symmetry |
| PRINTLEV=2 | Verbose output; total energy printed |
| Ab Initio Module | |
|---|---|
| Keyword | Result |
| NBO=NORMAL | Do and print natural bond order hybridization analysis |
| BONDORDER | Print Mulliken and Lowdin bond order matrix |
| MAXCYCLE=N | Set maximum number of SCF iterations to N; default is 200 |
| OPTCYCLE=N | Sets maximum number of geometry optimization cycles to N; default = 20 + number of geom. parameters |
| FSCALE=F | Scale the frequencies by the factor F |
| WT=X~Y | Change the mass of atom number X to Y (make the isotope) |
| BTABLE=AB | Generate a table of interatomic distances and angles |
| NOSYMTRY | Turn off use of symmetry |
| PRINTLEV=2 | Verbose output |