gaussian/fchk format

Aliases

gaussian/fchk

Implementation: GaussianFChkFormat

Overview

Gaussian formatted checkpoint (.fchk) file.

Gaussian is a general-purpose electronic structure package. Formatted checkpoint files provide molecular geometry and energy and may also contain gradients and Cartesian force constants (the Hessian).

Quick examples

The examples use the preferred alias gaussian/fchk; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="gaussian/fchk")

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name: 'FileType', has_forces=True, has_hessian=True, fmt: Literal['gaussian/fchk'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_gaussian_fchk(file_name: 'FileType', has_forces=True, has_hessian=True, **kwargs) → dpdata.system.LabeledSystem

Load a Gaussian formatted checkpoint file.

Parameters:

file_namestr or os.PathLike or file-like object

Gaussian .fchk file.

has_forcesbool, default=True

Expect and parse Cartesian gradients as forces.

has_hessianbool, default=True

Expect and parse Cartesian force constants as a Hessian.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system