ORCA

ORCA#

class autode.wrappers.ORCA.ORCA#

__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

add_solvent_keyword(molecule, keywords)#: Add a keyword to the input file based on the solvent

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

get_keywords(calc_input, molecule)#: Modify the keywords for this calculation with the solvent + fix for single atom optimisation calls

gradient_from(calc: CalculationExecutor) → Gradient#

e.g.

#—————— CARTESIAN GRADIENT <- i #——————

1 C : -0.011390275 -0.000447412 0.000552736 <- j

hessian_from(calc: CalculationExecutor) → Hessian#

Grab the Hessian from the output .hess file

e.g.:

$hessian
9
            0         1
                   2          3            4
0      6.48E-01   4.376E-03   2.411E-09  -3.266E-01  -2.5184E-01
.         .          .           .           .           .

static input_filename_for(calc: CalculationExecutor) → str#: Determine the input filename for a calculation

property is_v5#: Is this ORCA version at least 5.0.0?

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]#

e.g.

.HIRSHFELD ANALYSIS

Total integrated alpha density = 12.997461186 Total integrated beta density = 12.997461186

ATOM CHARGE SPIN
0 C -0.006954 0.000000 . . . .

print_solvent(inp_file, molecule, keywords)#: Add the solvent block to the input file

terminated_normally_in(calc: CalculationExecutor) → bool#: Did the calculation terminate normally?

use_vdw_gaussian_solvent(keywords) → bool#

Determine if the calculation should use the gaussian charge scheme which generally affords better convergence for optimiations in implicit solvent

Parameters:: keywords (autode.wrappers.keywords.Keywords)
Return type:: (bool)

version_in(calc: CalculationExecutor) → str#: Get the version of ORCA used to execute this calculation

class autode.wrappers.ORCA.ORCAOptimiser(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

autode.wrappers.ORCA.print_added_internals(inp_file, calc_input)#: Print the added internal coordinates

autode.wrappers.ORCA.print_cartesian_constraints(inp_file, molecule)#: Print the Cartesian constraints to the input file

autode.wrappers.ORCA.print_coordinates(inp_file, molecule)#: Print the coordinates to the input file in the correct format

autode.wrappers.ORCA.print_default_params(inp_file)#: Print some useful default parameters to the input file

autode.wrappers.ORCA.print_distance_constraints(inp_file, molecule)#: Print the distance constraints to the input file

autode.wrappers.ORCA.print_num_optimisation_steps(inp_file, molecule, calc_input)#: If there are relatively few atoms increase the number of opt steps

autode.wrappers.ORCA.print_point_charges(inp_file, calc_input)#: Print a point charge file and add the name to the input file

ORCA

Contents

ORCA#