forte2.scf.uhf

Module Contents

class forte2.scf.uhf.UHF

Bases: forte2.scf.scf_base.SCFBase

A class that runs unrestricted Hartree-Fock calculations.

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

gradient()

Compute the UHF analytic nuclear gradient with density fitting.

Returns:

ndarray

Gradient with shape (natoms, 3) in Hartree/Bohr.