forte2.scf.cuhf

Module Contents

class forte2.scf.cuhf.CUHF

Bases: forte2.scf.scf_base.SCFBase

A class that runs constrained unrestricted Hartree-Fock calculations. Equivalent to ROHF but uses UHF machinery. See J. Chem. Phys. 133, 141102 (2010) (10.1063/1.3503173)

Parameters:

msfloat

Spin projection. Must be a multiple of 0.5.

guess_mixbool, optional, default=False

If True, will mix the HOMO and LUMO orbitals to try to break alpha-beta degeneracy if ms is 0.0.

ms: float = None

guess_mix: bool = False