By J.O. Hirschfelder, Douglas Henderson
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Additional info for Chemical Dynamics: Papers in Honor of H. Eyring
Functions in our basis set. As the 4f, 5g, ... states are not expected to yield a significant contribution to the correlation energy, we believe that our results for εi < 0 should be accurate to the same order of magnitude. References 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. F. J. Stott, Phys. ev. B 34, 4401 (1986). M. Levy, Phys. Rev. A 26, 1200 (1982). H. Lieb, Int. Quantum Chem. 24, 243 (1983). Clementi, J. Chem. Phys. 60, 1274 (1974).
The third section is devoted to the analysis of the effect of independent LSTs for the different one-particle orbitals. It is shown that the nodal structure of the initial orbitals, and that of the new (locally-scaled) ones, lead to a weakening of the constraints on the Jacobian with respect to the case of a uniform transformation of the orbitals. The OLST operators which realize the transformation of the reference set of orbitals are introduced. The set manifold thus generated forms an orbit whose elements are, by construction, in one-to-one correspondence with the wave functions built through these elements.
GUTLE ET AL. TABLE 1. Energies in the He series E (0) + E (1) is the expectation value of the hamiltonian with the KLI wave function; E (2) the correlation energy in second-order perturbation theory (Eq. 39); Eexact is taken from Ref. . 907 TABLE 2. Energies in the Be series E(0) + E (1) is the expectation value of the hamiltonian with the KLI wave function; E (2) the correlation energy in second-order perturbation theory (Eq. 39); Eexact is taken from Ref. 291 one. Of course, higher order terms compensate for this discrepancy.