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core

Core recipes for Gaussian.

relax_job 

relax_job(
    atoms: Atoms,
    charge: int,
    spin_multiplicity: int,
    xc: str = "wb97xd",
    basis: str = "def2tzvp",
    freq: bool = False,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> cclibSchema

Carry out a geometry optimization.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int) –

    Charge of the system.

  • spin_multiplicity (int) –

    Multiplicity of the system.

  • xc (str, default: 'wb97xd' ) –

    Exchange-correlation functional

  • basis (str, default: 'def2tzvp' ) –

    Basis set

  • freq (bool, default: False ) –

    If a frequency calculation should be carried out.

  • 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 Gaussian calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the ase.calculators.gaussian.Gaussian calculator.

Returns:

Source code in quacc/recipes/gaussian/core.py 
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@job
def relax_job(
    atoms: Atoms,
    charge: int,
    spin_multiplicity: int,
    xc: str = "wb97xd",
    basis: str = "def2tzvp",
    freq: bool = False,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> cclibSchema:
    """
    Carry out a geometry optimization.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    xc
        Exchange-correlation functional
    basis
        Basis set
    freq
        If a frequency calculation should be carried out.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the Gaussian calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the [ase.calculators.gaussian.Gaussian][] calculator.

    Returns
    -------
    cclibSchema
        Dictionary of results, as specified in [quacc.schemas.cclib.cclib_summarize_run][]
        See the type-hint for the data structure.
    """
    calc_defaults = {
        "mem": "16GB",
        "chk": "Gaussian.chk",
        "nprocshared": psutil.cpu_count(logical=False),
        "xc": xc,
        "basis": basis,
        "charge": charge,
        "mult": spin_multiplicity,
        "opt": "",
        "pop": "CM5",
        "scf": ["maxcycle=250", "xqc"],
        "integral": "ultrafine",
        "nosymmetry": "",
        "ioplist": ["2/9=2000"],  # ASE issue #660
    }
    if freq:
        calc_defaults["freq"] = ""

    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "Gaussian Relax"},
        copy_files=copy_files,
    )

static_job 

static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    xc: str = "wb97xd",
    basis: str = "def2tzvp",
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> cclibSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • charge (int, default: 0 ) –

    Charge of the system.

  • spin_multiplicity (int, default: 1 ) –

    Multiplicity of the system.

  • xc (str, default: 'wb97xd' ) –

    Exchange-correlation functional

  • basis (str, default: 'def2tzvp' ) –

    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 Gaussian calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the ase.calculators.gaussian.Gaussian calculator.

Returns:

Source code in quacc/recipes/gaussian/core.py 
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@job
def static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    xc: str = "wb97xd",
    basis: str = "def2tzvp",
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> cclibSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    xc
        Exchange-correlation functional
    basis
        Basis set
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the Gaussian calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the [ase.calculators.gaussian.Gaussian][] calculator.

    Returns
    -------
    cclibSchema
        Dictionary of results, as specified in [quacc.schemas.cclib.cclib_summarize_run][]
        See the type-hint for the data structure.
    """
    calc_defaults = {
        "mem": "16GB",
        "chk": "Gaussian.chk",
        "nprocshared": psutil.cpu_count(logical=False),
        "xc": xc,
        "basis": basis,
        "charge": charge,
        "mult": spin_multiplicity,
        "force": "",
        "scf": ["maxcycle=250", "xqc"],
        "integral": "ultrafine",
        "nosymmetry": "",
        "pop": "CM5",
        "gfinput": "",
        "ioplist": ["6/7=3", "2/9=2000"],  # see ASE issue #660
    }
    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "Gaussian Static"},
        copy_files=copy_files,
    )