Keywords for use with the IRC and DRC
- 1. Setting up the transition state: NLLSQ,
SIGMA, or TS.
- 2. Constructing the FORCE matrix: FORCE or
IRC=n, ISOTOPE,
LET.
- 3. Starting an IRC: RESTART and IRC=n,
X-PRIO, H-PRIO.
- 4. Starting a DRC: DRC or
DRC=n.nn,
KINETIC=n.nn,
T-PRIO, etc..
- 5. Starting a DRC from a transition state: (DRC or DRC=n) and IRC=n, KINETIC=n.
- 6. Restarting an IRC: RESTART and IRC.
- 7. Restarting a DRC: RESTART and (DRC or DRC=n.nn).
- 8. Restarting a DRC starting from a transition state: RESTART and (DRC or DRC=n.nn).
Other keywords, such as T=nnn or
GEO-OK can be used any time.
To run a specific number of steps, use CYCLES=nnn.
This is the easiest way to limit the run.