Spinor energy

The first order correction simply corrects the double counting of electron interactions in the zero order energy expression. The second order correction gives the correlation energy that we are interested in. For convenience we defined a shorthand notation for spinor energy differences... 

Figure 7. Nonrelativistic orbital energies (Hartree-Fock, HF) and relativistise spinor energies (DLrac-Hartree-Fock, DHF) for valence shells of jgCe in the 4f 5d 6s ground state configuration from average level calculations [78], TTie horizontal dotted line corresponds to a core-valence separation based on one-particle energies.

HF and KRHF calculations for CHjX and CX4 (X=Br,I, and At) molecules were used as an example to demonstrate that spinor energies from the KRHF method can be useful in the interpretation of photoelectron spectra of molecules exhibiting large spin-orbit splittings. 

Differences in spinor energies Ae (in eV) and radial maxima Ar (in bohr) of valence Pj 2 P3/2 spinors for p-block elements from atomic DHF calcula-... 

Orbital (spinor) energies from AREP-HF (REP-KRHF) calculations at the optimized geometries, and ionization potentials from photoelectron spectroscopy for methyl halides and carbon tetrahalides. Units are in eV, and the degeneracy number is set in parenthesis. 

Spinor number Spinor energy /au Occ. Q. GAOPs of Ce GAOPs of O Character... 

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