minihf.basis.basis_set module

class minihf.basis.basis_set.BasisSet[source]

Bases: list

One electron basis set.

Classmethods

build(cls,molecule,basisfile): Build the instance.

__new__(cls)[source]: Generate new instance.

__init__(self): Initialize the instance.

append(self, basis)[source]: Apend basis to basis set.

classmethod build(molecule, basisfile)[source]

Build the basis set.

Parameters:

molecule (Molecule) – Moleucle instance.
basisfile (str) – Name of the basis set file.

Returns:

basis_set – Basis set instance.

Return type:

append(basis)[source]

Append basis to basis set.

Parameters:: basis (ContractedGaussian) – ContractedGaussian instance.
Raises:: TypeError – If basis is not a ContractedGaussian instance.