NWChem

NWChem#

class autode.wrappers.NWChem.NWChem#
__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: CalculationExecutor)#

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

hessian_from(calc: CalculationExecutor) → Hessian#

Get the un-mass weighted Hessian matrix from the calculation. Block looks like:

 ----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------


             1            2           .....
 ----- ----- ----- ----- -----
  1    4.25381D+01
  2   -8.96428D-10 -4.68356D-04
  .        .             .           .
Parameters:

calc (autode.calculation.Calculation)

Return type:

(np.ndarray)

static input_filename_for(calc: CalculationExecutor) → str#

Determine the input filename for a calculation

static output_filename_for(calc: CalculationExecutor) → str#

Determine the output filename for a calculation

partial_charges_from(calc: CalculationExecutor) → List[float]#
e.g.

Atom Coordinates Charge

ESP

1 C -0.000814 0.000010 0.001095 -0.266058 . . . . . .

terminated_normally_in(calc: CalculationExecutor) → bool#

Did the calculation terminate normally?

version_in(calc: CalculationExecutor) → str#

Get the NWChem version from the output file

autode.wrappers.NWChem.ecp_block(molecule, keywords)#

Generate a block of input for any effective core potentials to add

Parameters:
Return type:

(str)

autode.wrappers.NWChem.get_keywords(calc_input, molecule)#

Generate a keywords list and adding solvent

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