forte2.system.build_basis

Module Contents

forte2.system.build_basis.BSE_AVAILABLE = True

forte2.system.build_basis.build_basis(basis_assignment: str | dict, geometry, embed_normalization_into_coefficients: bool = True, decontract: bool = False) → forte2.Basis

Assemble the basis set from JSON data or Basis Set Exchange, depending on availability.

Parameters:

basis_assignmentstr or dict

The basis set name or a dictionary with per-atom basis assignments. It is also possible to assign different basis sets to specific atomic indices (e.g. “O2” for the second oxygen atom). The dictionary should be in the format:

{
    "H": "cc-pvtz",
    "O2": "cc-pvqz",
    "default": "cc-pvdz"
}

where "default" is used for atoms not explicitly listed.

atomslist[tuple(int, list[float])]

A list of tuples containing atomic numbers and coordinates.

Returns:

basisforte2.ints.Basis

The basis set.