gaussian

Initialize Gaussian interface module.

class daltonproject.gaussian.OutputParser(filename: str)

Parse the gaussian output files.

property energy: float: Extract energy from the formatted gaussian output file.

property filename: str: Retrieve filename.

property final_geometry: ndarray: Extract final geometry from the gaussian output file.

property hessian: ndarray: Extract Hessian matrix from the gaussian formatted check point file.

property hyperfine_couplings: ndarray: Extract hyperfine couplings in atomic units from gaussian formatted checkpoint file.

property nmr_shieldings: ndarray: Extract NMR shielding constants from the gaussian formatted checkpoint file.

property optical_rotations: OpticalRotations: Extract optical rotation from gaussian output file.

property polarizabilities: Polarizabilities: Extract polarizability tensor(s) from the gaussian formatted checkpoint file.

property spin_spin_couplings: ndarray: Extract contributions to spin-spin coupling constants from gaussian output file.

property spin_spin_labels: list[str]: Extract spin-spin coupling labels from gaussian output file.

daltonproject.gaussian.compute(molecule: Molecule, basis: Basis, qc_method: QCMethod, properties: Property, environment: Environment | None = None, compute_settings: ComputeSettings | None = None, filename: str | None = None, force_recompute: bool = False) → OutputParser

Run a calculation using the Gaussian program.

Parameters

molecule – Molecule on which a calculations is performed. This can also be an atom, a fragment, or any collection of atoms.
basis – Basis set to use in the calculation.
qc_method – Quantum chemistry method, e.g., HF, DFT, or CC, and associated settings.
properties – Properties of molecule to be calculated, geometry optimization, excitation energies, etc.
environment – Environment description missing
compute_settings – Settings for the calculation, e.g., number of MPI processes and OpenMP threads, work and scratch directory, etc.
filename – Optional user-specified filename that will be used for input and output files. If not specified a name will be generated as a hash of the input.
force_recompute – Recompute even if the output files already exist.

Returns

OutputParser instance that contains the filename of the output produced in the calculation and can be used to extract results from the output.

daltonproject.gaussian.compute_farm(molecules: Sequence[Molecule], basis: Basis, qc_method: QCMethod, properties: Property, compute_settings: ComputeSettings | None = None, filenames: Sequence[str] | None = None, force_recompute: bool = False) → list[OutputParser]

Run a series of calculations using the Gaussian program.

Parameters

molecules – List of molecules on which calculations are performed.
basis – Basis set to use in the calculations.
qc_method – Quantum chemistry method, e.g., HF, DFT, or CC, and associated settings used for all calculations.
properties – Properties of molecule to be calculated, geometry optimization, excitation energies, etc., computed for all molecules.
compute_settings – Settings for the calculations, e.g., number of MPI processes and OpenMP threads, work and scratch directory, and more.
filenames – Optional list of user-specified filenames that will be used for input and output files. If not specified names will be generated as a hash of the individual inputs.
force_recompute – Recompute even if the output files already exist.

Returns

List of OutputParser instances each of which contains the filename of the output produced in the calculation and can be used to extract results from the output.