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core

Core recipes for Q-Chem.

has_sella module-attribute 

has_sella = bool(find_spec('sella'))

freq_job 

freq_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97mv",
    basis: str = "def2-svpd",
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> RunSchema

Perform a frequency calculation on a molecular structure.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • method (str, default: 'wb97mv' ) –

    DFT exchange-correlation functional or other electronic structure method.

  • basis (str, default: 'def2-svpd' ) –

    Basis set.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory. **calc_kwargs Custom kwargs for the calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See quacc.calculators.qchem.qchem.QChem for more details.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to add to the results dictionary.

Returns:

Source code in quacc/recipes/qchem/core.py 
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@job
def freq_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97mv",
    basis: str = "def2-svpd",
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Perform a frequency calculation on a molecular structure.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    method
        DFT exchange-correlation functional or other electronic structure
        method.
    basis
        Basis set.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.    **calc_kwargs
        Custom kwargs for the calculator. Set a value to `quacc.Remove` to remove
        a pre-existing key entirely. See [quacc.calculators.qchem.qchem.QChem][] for more
        details.
    additional_fields
        Additional fields to add to the results dictionary.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.run][]
    """
    calc_defaults = recursive_dict_merge(
        _BASE_SET, {"rem": {"job_type": "freq", "method": method, "basis": basis}}
    )

    return run_and_summarize(
        atoms,
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        copy_files=copy_files,
        additional_fields={"name": "Q-Chem Frequency"} | (additional_fields or {}),
    )

relax_job 

relax_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97mv",
    basis: str = "def2-svpd",
    opt_params: OptParams | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> OptSchema

Optimize aka "relax" a molecular structure with an ASE optimizer.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • method (str, default: 'wb97mv' ) –

    DFT exchange-correlation functional or other electronic structure method.

  • basis (str, default: 'def2-svpd' ) –

    Basis set.

  • opt_params (OptParams | None, default: None ) –

    Dictionary of custom kwargs for the optimization process. For a list of available keys, refer to quacc.runners.ase.Runner.run_opt.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to add to the results dictionary.

  • **calc_kwargs –

    Custom kwargs for the calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See quacc.calculators.qchem.qchem.QChem for more details.

Returns:

Source code in quacc/recipes/qchem/core.py 
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@job
def relax_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97mv",
    basis: str = "def2-svpd",
    opt_params: OptParams | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> OptSchema:
    """
    Optimize aka "relax" a molecular structure with an ASE optimizer.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    method
        DFT exchange-correlation functional or other electronic structure
        method.
    basis
        Basis set.
    opt_params
        Dictionary of custom kwargs for the optimization process. For a list
        of available keys, refer to [quacc.runners.ase.Runner.run_opt][].
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    additional_fields
        Additional fields to add to the results dictionary.
    **calc_kwargs
        Custom kwargs for the calculator. Set a value to `quacc.Remove` to remove
        a pre-existing key entirely. See [quacc.calculators.qchem.qchem.QChem][] for more
        details.

    Returns
    -------
    OptSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.opt][].
        See the type-hint for the data structure.
    """
    calc_defaults = recursive_dict_merge(
        _BASE_SET, {"rem": {"job_type": "force", "method": method, "basis": basis}}
    )
    opt_defaults = {"optimizer": Sella} if has_sella else {}

    return run_and_summarize_opt(
        atoms,
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        opt_defaults=opt_defaults,
        opt_params=opt_params,
        additional_fields={"name": "Q-Chem Relax"} | (additional_fields or {}),
        copy_files=copy_files,
    )

static_job 

static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str | None = "wb97mv",
    basis: str | None = "def2-tzvpd",
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> RunSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Total charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • method (str | None, default: 'wb97mv' ) –

    DFT exchange-correlation functional or other electronic structure method.

  • basis (str | None, default: 'def2-tzvpd' ) –

    Basis set.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to add to the results dictionary.

  • **calc_kwargs –

    Custom kwargs for the calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See quacc.calculators.qchem.qchem.QChem for more details.

Returns:

Source code in quacc/recipes/qchem/core.py 
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@job
def static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str | None = "wb97mv",
    basis: str | None = "def2-tzvpd",
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Total charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    method
        DFT exchange-correlation functional or other electronic structure
        method.
    basis
        Basis set.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    additional_fields
        Additional fields to add to the results dictionary.
    **calc_kwargs
        Custom kwargs for the calculator. Set a value to `quacc.Remove` to remove
        a pre-existing key entirely. See [quacc.calculators.qchem.qchem.QChem][] for more
        details.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.run][].
        See the type-hint for the data structure.
    """
    calc_defaults = recursive_dict_merge(
        _BASE_SET, {"rem": {"job_type": "force", "method": method, "basis": basis}}
    )

    return run_and_summarize(
        atoms,
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "Q-Chem Static"} | (additional_fields or {}),
        copy_files=copy_files,
    )