all_free_atoms: Account for all free atoms when determining the prefactor.
default:
false
filter_scheme: Determines how to filter the atoms for use in the prefactor calculation. The two options are “cutoff”, which includes atoms that move more than “min_displacement”, and “fraction”, which includes the atoms that make up “filter_fraction” of the total motion, prioritizing the atoms that move the most.
default:
fraction
filter_fraction: When using filter_scheme “fraction”, the atoms that move the most will be included in the prefactor calculation, limited to the number that make up “filter_fraction” of the total motion.
default:
0.9
min_displacement: Minimum amount that an atom has to move to be included in the Hessian calculation. Used only with filter_scheme “cutoff”
default:
0.25
within_radius: Atoms within this radius of moving atoms are included in the Hessian. Used only with filter_scheme “cutoff”
default:
3.3
default_value: Calculate prefactor if zero, otherwise use given value instead of doing a full prefactor calculation.
default:
0
min_value: Minimum value for a reasonable prefactor.
default:
1e+9
max_value: Maximum value for a reasonable prefactor.
default:
1e+21
configuration: When EON runs as a prefactor job the eigenfrequencies will be determined for the stated configuration.
default:
reactant
- options:
reactantsaddleproduct