Gaussian

Functions to process gaussian calculations

strainjedi.io.gaussian.read_gaussian_out(label, index=- 1)

modified for reading gaussian geometry optimizations

label: str

filename w/o .log.

strainjedi.io.gaussian.get_vibrations(label, atoms, indices=None)

Read hessian.

label: str

filename w/o .log.

atoms: class

Structure of which the frequency analysis was performed.

Returns

VibrationsData object.

class strainjedi.io.gaussian.Gaussian(*args, label='Gaussian', **kwargs)

Modified Gaussian calculator using modified parsers

File-IO calculator.

command: str

Command used to start calculation.

read_results()

Read energy, forces, … from output file(s).

write_input(atoms, properties=None, system_changes=None)

Write input file(s).

Call this method first in subclasses so that directories are created automatically.

class strainjedi.io.gaussian.GaussianOptimizer(atoms, calc=None)

Allowing ase to use Gaussian geometry optimizations