job

job [identifier]

Central keyword for the explore program. Selects, which kind of calculation shall be done with it.

The following jobs can be done:

• egrad: calculate energies and gradients for one or several structures stored into the usual xyz trajectory file format (xyzstart).
• opt_min: The start structure is optimized locally to the next local minimum with the BFGS algorithm.
• opt_ts: The start structure is optimized towards the next TS with the simple Newton-Raphson method. The frequencies of the optimized structure are calculated as well. Internal coordinates must be given with read_coord
• irc: Calculates an internal reaction coordinate (IRC) path. The initial point needs to be a TS, e.g., preoptimized with the opt_ts keyword. Internal coordinates must be given with read_coord.
• freq: The Hessian as well as the normal mode frequencies and vibrations are calculated for the given structure.
• opt_freq: The geometry of the initial structure is optimized locally, followed by a frequency calculation at the found minimum