Name
UHF — Spin-unrestricted Hartree-Fock calculation.
Description
The spin-unrestricted Hartree-Fock method will be used. This requires that each electron
is treated separately rather than as a spin-matched pair. UHF should be used for open-shell
systems. For closed-shell systems, the UHF solution will collapse to the RHF solution if the
RHF description is of sufficient flexibility. Caution should be exercised in the use of UHF as
it will generally require more computational effort than RHF for those systems to which RHF is
suited.
