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