|
Results for atomic ground and excited states obtained using these
pseudopotentials are also available, together with an error analysis:
¤
Ground state eigenvalues resulting from Dirac-Fock AE calculations
(spin averaged for each l) compared with Hartree-Fock
calculations using the AREP pseudopotentials. These calculations are
not strictly speaking Hartree-Fock, but are the result of taking the
c→∞ limit of Dirac-Fock theory
(see Ref.
1
).
¤
Excitation energies resulting from AE Hartree-Fock calculations (with
scalar relativistic corrections), compared with those resulting from
Hartree-Fock calculations with AREP pseudopotentials.
¤ Ground state eigenvalues resulting from AE Hartree-Fock
calculations, compared with those resulting from Hartree-Fock
calculations with HF pseudopotentials.
¤ Excitation energies resulting from AE Hartree-Fock
calculations, compared with those resulting from Hartree-Fock
calculations with HF pseudopotentials.
In the data given above the "parameterised pseudopotential" refers
to the GAUSSIAN/CRYSTAL Gaussian fit for each pseudopotential.
Equivalent analyses of the data resulting from the GAMESS
parameterisations are given in:
¤
Ground state eigenvalues from AE Dirac-Fock calculations, compared with
those resulting from Hartree-Fock calculations using the AREP
pseudopotentials.
¤
Excitation energies from AE Hartree-Fock calculations, compared with
those resulting from Hartree-Fock calculations using the AREP
pseudopotentials.
¤
Ground state eigenvalues from AE Hartree-Fock calculations, compared with
those resulting from Hartree-Fock calculations using the HF
pseudopotentials.
¤
Excitation energies from AE Hartree-Fock calculations, compared with
those resulting from Hartree-Fock calculations using the HF
pseudopotential.
|
.gif){kind=small}
