This method keyword requests a Hartree-Fock calculation. Unless explicitly specified, RHF is used for singlets and UHF for higher multiplicities. In the latter case, separate α and β orbitals will be computed [Roothaan51, Pople54, McWeeny68]. RHF, ROHF or UHF can also be specified explicitly.
Energies, analytic gradients, and analytic frequencies for RHF and UHF and numerical frequencies for ROHF.
The Hartree-Fock energy appears in the output as follows:
SCF Done: E(RHF) = -74.9646569691 A.U. after 4 cycles
Convg = .6164D-03 -V/T = 2.0063
The second and third lines give the SCF convergence limit and the expectation value of S2.
For UHF jobs, the output also prints S2 and related values:
SCF Done: E(UHF) = -38.7068863059 A.U. after 11 cycles
Convg = 0.7647D-08 -V/T = 2.0031
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0142 S= 1.0047
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0142, after 2.0001
Last updated on: 10 May 2009