Gaussian09

class autode.wrappers.G09.G09(executable_name='g09', path=None, keywords_set=None, implicit_solvation_type=None)

__init__(executable_name='g09', path=None, keywords_set=None, implicit_solvation_type=None)

Gaussian 09

coordinates_from(calc: CalculationExecutor) → Coordinates

Get the final set of coordinates from a G09 output

execute(calc) → None

Run this calculation and generate an output file

generate_input_for(calc) → None

Print a Gaussian input file

gradient_from(calc: CalculationExecutor) → Gradient

Get gradients from a Gaussian output file in the format

1 6 -0.000205102 0.000074692 0.000073625 . . . . .

hessian_from(calc: CalculationExecutor) → Hessian

Extract the Hessian from a Gaussian09 calculation, which is printed as just the lower triangular portion but is symmetric so the full 3Nx3N matrix can be re-constructed. Read it from the final output block sandwiched between 11….. \@

Parameters:

calc (autode.calculation.Calculation)

Return type:

(autode.hessians.Hessian)

Raises:

(IndexError | ValueError) –

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, rerun_if_failed=True)

Did the calculation terminate normally?

version_in(calc) → str

Get the version of Gaussian used in this calculation

class autode.wrappers.G09.G09Optimiser(output_lines: List[str])

__init__(output_lines: List[str])

property converged: bool

Has the optimisation converged?

property last_energy_change: PotentialEnergy

Find the last energy change in the file