Hartree-Fock orbitals, comparison

Rauhut, G., Puyear, S., Wolinski, K., Pulay, P., 1996, Comparison of NMR Shielding Calculated from Hartree-Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals , J. Phys. Chem., 100,... 

Figure 3. Comparison of the measured momentum distributions of the outermost valence orbital for wafer [6-8] with spherically averaged orbital densities from Hartree-Fock limit and correlated wave functions [6].

These results can be summarized as follows. From the comparison of the contributions for the s orbitals of the monomers to the dimer (SM) and to the CP-system, respectively, it is clear that the contributions in the latter systems are much closer to each other, than to those of monomers. This affirms (by numerical values) our earlier suggested conclusion [3,4], that the use of SMO s implies the advantages of using the CP-recipe, namely its benefit effect . The similar effects of the SMO- and CP recipes are thus pointed out numerically for s orbitals in homonuclear systems at the Hartree-Fock level. The same does not hold, however, for basis functions of p (in our cases p J type. 

Li, J. Cramer, and Truhlar, D. G. 1999. Application of a Universal Solvation Model to Nucleic Acid Bases. Comparison of Semiempirical Molecular Orbital Theory, Ab Initio, Hartree-Fock Theory, and Density Functional Theory , Biophys. Chem.. 78, 147. 

Figure 1 A comparison between the radial dependence of (a) the near-Hartree-Fock 4s orbital of bromine and (b) a pseudo-orbital obtained as a linear combination of the 4s orbital with the core s-orbitals (see Table 1)...

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