FrequencyOptFlatteningMaker

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

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, freq_output=None)[source]

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.

  • freq_output (.TaskDoc or None) – Output of the frequency calculation from the previous iteration. It is returned as the flow output once no further iterations are needed.

  • mode (list | None)

  • lowest_freq (float)

  • ffopt_runs (int)

  • overwrite_inputs (dict | None)

Returns:

A flow containing with optimization and frequency calculation. The output is the task document of the final frequency calculation.

Return type:

Flow