MOPAC

class autode.wrappers.MOPAC.MOPAC

__init__()

An autodE wrapped method that calls an executable to generate an output file

Parameters:

path – Full file path to the executable. Overrides the path found when calling

See also

Method

coordinates_from(calc: CalculationExecutor) → Coordinates

Extract the final set of atomic coordinates from the output file. They must be in the same order as they were specified

execute(calc)

Run this calculation and generate an output file

generate_input_for(calc: CalculationExecutor) → None

Generate the input required for a calculation

gradient_from(calc: CalculationExecutor) → Gradient

Extract the gradient from this calculation

static input_filename_for(calc: CalculationExecutor) → str

Determine the input filename for a calculation

optimiser_from(calc: CalculationExecutor) → BaseOptimiser

Optimiser that this method used. Set from the calculation output

static output_filename_for(calc: CalculationExecutor) → str

Determine the output filename for a calculation

partial_charges_from(calc: CalculationExecutor) → List[float]

Extract the partial atomic charges corresponding to the final geometry present in the output file

terminated_normally_in(calc: CalculationExecutor) → bool

Did the calculation terminate normally?

version_in(calc: CalculationExecutor) → str

Get the version of MOPAC used to execute this calculation

class autode.wrappers.MOPAC.MOPACOptimiser(converged: bool)

__init__(converged: bool)

property converged: bool

Has this optimisation has converged

property last_energy_change: PotentialEnergy

The final energy change in this optimisation

autode.wrappers.MOPAC.get_atoms_and_fixed_atom_indexes(molecule)

MOPAC seemingly doesn’t have the capability to defined constrained bond lengths, so perform a linear interpolation to the atoms then fix the Cartesians

Parameters:

molecule (any) –

Returns:

List of non-fixed atoms and fixed atoms

Return type:

(tuple)

autode.wrappers.MOPAC.get_keywords(calc_input, molecule)

Get the keywords to use for a MOPAC calculation

autode.wrappers.MOPAC.print_atoms(inp_file, atoms, fixed_atom_idxs)

Print the atoms to the input file depending on whether they are fixed

autode.wrappers.MOPAC.print_point_charges(calc, atoms)

Print a point charge file if there are point charges