FrequencyOptFlatteningMaker

class atomate2.qchem.flows.core.FrequencyOptFlatteningMaker(name='frequency flattening opt', opt_maker=<factory>, freq_maker=<factory>, scale=1.0, max_ffopt_runs=5)

Bases: Maker

Maker to perform a frequency calculation after an optimization.

Parameters:

• name (str) – Name of the flows produced by this maker.

• opt_maker (.BaseQCMaker) – Maker to use to generate the opt maker

• freq_maker (.BaseQCMaker) – Maker to use to generate the freq maker

• scale (float)

• max_ffopt_runs (int)

make(molecule, mode=None, lowest_freq=-1.0, ffopt_runs=0, overwrite_inputs=None, prev_dir=None)

Optimize geometry and perturb negative frequency modes.

Parameters:

• molecule (.Molecule) – A pymatgen Molecule object.

• prev_dir (str or Path or None) – A previous QChem calculation directory to copy output files from.

• mode (list | None)

• lowest_freq (float)

• ffopt_runs (int)

• overwrite_inputs (dict | None)

Returns:

A flow containing with optimization and frequency calculation.

Return type:

Flow