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core

Core recipes for Psi4.

has_psi4 module-attribute 

has_psi4 = bool(find_spec('psi4'))

static_job 

static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97x-v",
    basis: str = "def2-tzvp",
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> RunSchema

Function to 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.

  • method (str, default: 'wb97x-v' ) –

    The level of theory to use.

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

    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 Psi4 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.psi4.Psi4 calculator.

Returns:

Source code in quacc/recipes/psi4/core.py 
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@job
@requires(has_psi4, "Psi4 not installed. Try conda install -c psi4 psi4")
def static_job(
    atoms: Atoms,
    charge: int = 0,
    spin_multiplicity: int = 1,
    method: str = "wb97x-v",
    basis: str = "def2-tzvp",
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    charge
        Charge of the system.
    spin_multiplicity
        Multiplicity of the system.
    method
        The level of theory to use.
    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 Psi4 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.psi4.Psi4][] calculator.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.run][].
        See the type-hint for the data structure.
    """
    calc_defaults = {
        "mem": "16GB",
        "num_threads": "max",
        "method": method,
        "basis": basis,
        "charge": charge,
        "multiplicity": spin_multiplicity,
        "reference": "uks" if spin_multiplicity > 1 else "rks",
    }
    return run_and_summarize(
        atoms,
        charge=charge,
        spin_multiplicity=spin_multiplicity,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "Psi4 Static"} | (additional_fields or {}),
        copy_files=copy_files,
    )