By P. A. M. DIRAC
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Clearly, several aspects of the orbital optimisation remain to be clarified. Firstly a numerical test using a system more complex than should be made. What happens to orbitals or strongly hybridized orbitals should be also examined. It would be also interesting to explain how the optimisation - as described here - is related to an energy lowering, as well as the practical use of the present description in actual calculations, etc ... These different aspects will be examined in forthcoming publications.
In fact we have found that the difference between these two orbitals never exceeds 3% in the internal region as well as in the external region. We conclude that the description of the orbital by the proportionality between and on the one hand and between and on the other hand is supported by the present calculation and that it is indeed complete. 5. Conclusion We have demonstrated formally that the optimum orbitals of any given molecular system (canonical SCF orbitals or strongly occupied MCSCF orbitals that are closed to the SCF ones) can be described very simply in the regions surrounding each nucleus 36 C.
14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. J. TOMASI Papers from the Conference on Molecular Quantum Mechanics held at the University of Colorado, Boulder, June 21-27 (1959), Rev. Mod. Phys. 32,169 (1960). W. Heitler and F. London, Z. Physik, 44, 455 (1927). S. Kuhn in "Foundations of the Unity of Science" vol 2, O. Carnap, C. Morris Eds. Chicago Univ. Press, Chicago (1970). A. Coulson, Rev. Mod. Phys. 32,171 (1960). J. Tomasi, Int. J. Mol Struct. (Theochem) 179, 273 (1988).