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The Variation Method in Quantum Chemistry by Saul T. Epstein PDF

By Saul T. Epstein

ISBN-10: 0079188133

ISBN-13: 9780079188137

ISBN-10: 0122405501

ISBN-13: 9780122405501

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33. J. I. Musher, Chem. Phys. Lett. 7, 397 (1970). 34. S. Lunell, Phys. Rev. A 7, 1229 (1973), and references therein. 35. -O. Löwdin, Rev. Mod. Phys. 32, 328 (1960). 36. R. " Saunders, Philadelphia, Pennsylvania, 1967. 37. D. R. " Wiley, New York, 1957; C. Froese Fischer, /. Comput. Phys. 10, 211 (1972), and references therein. 38. J. C. Slater and J. H. Wood, Int. J. Quantum Chem. Symp. 4, 3 (1971). 39. -O. Folland, Phys. Rev. A 3, 1535 (1971). 40. G. G. Hall, Proc. Roy. Soc. Ser. A 205, 511 (1951).

Phys. 45, 2156 (1966). 16. D. W. Davies, / . Chem. Phys. 33, 781 (1960). 17. -O. Löwdin, Phys. Rev. 97, 1474-1520 (1955); L. L. Foldy, / . Math. Phys. ) 3, 531 (1962). 18. J. F. Perkins, / . Chem. Phys. 42, 3927 (1965); C. F. Melius and W. A. Goddard III, ibid. 56, 3348 (1972). 19. -O. Löwdin, Advan. Quantum Chem. 5, 185 (1970). 20. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960). 21. J. C. Slater, "Quantum Theory of Atomic Structure," Vol. 1, Section 12-5. McGraw Hill, New York, 1960. 22. W. England, L.

Such further approximations can be made, and regularly are made, in all types of Hartree-Fock approximations, and usually go under the name of self-consistent field (SCF) approximations. As we have introduced them, SCF approximations appear as approximations to HF approximations. However, one can, of course, regard them as approximations in their own right. In this section we will present some details of what we will call the unrestricted SCF approximation (USCF) in which, as in UHF, we look for optimal single Slater determinants but now with the further restriction that the cpi will be expanded in the same finite set of basis spin orbitals ua; thus 16 For detailed equations, see Simonetti and Gianinetti [41], also Dehn [42] and Olive [43].

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The Variation Method in Quantum Chemistry by Saul T. Epstein


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