This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision |
| harmonic_vibrational_frequencies_frequencies [2024/12/05 14:06] – readh and readf require a record according to freq.registry doll | harmonic_vibrational_frequencies_frequencies [2025/03/13 10:30] (current) – [Options] doll |
|---|
| * **''STEP''=//value//** Determines the step size of the numerical differentiation of the energy or the gradient. The default step size is 0.01 a.u. | * **''STEP''=//value//** Determines the step size of the numerical differentiation of the energy or the gradient. The default step size is 0.01 a.u. |
| * **''MAXTASK''=//value//** Stop the calculation if the number of tasks is exceeded (the calculation can be restarted later). | * **''MAXTASK''=//value//** Stop the calculation if the number of tasks is exceeded (the calculation can be restarted later). |
| * **''MAXCPU''=//value//** Stop the calculation if the given CPU-time (in sec) exceeded (the calculation can be restarted later). | * **''MAXCPU''=//value//** Stop the calculation if the given CPU-time (in sec) exceeded (the calculation can be restarted later). Only possible in serial mode, and not for analytically computed frequencies. |
| * **''NEW''** Recompute hessian, even if a hessian is already available. | * **''NEW''** Recompute hessian, even if a hessian is already available. |
| * **''PROJECT''** Project rotations and translations out of the hessian (default). | * **''PROJECT''** Project rotations and translations out of the hessian (default). |