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A New Dimension to Quantum Chemistry: Analytic Derivative by Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry

By Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry Schaefer III

In sleek theoretical chemistry, the significance of the analytic evaluate of power derivatives from trustworthy wave features can infrequently be over priced. This monograph offers the formula and implementation of analytical power by-product equipment in ab initio quantum chemistry. It features a systematic presentation of the mandatory algebraic formulae for all the derivations. The assurance is proscribed to by-product tools for wave features in accordance with the variational precept, specifically limited Hartree-Fock (RHF), configuration interplay (CI) and multi-configuration self-consistent-field (MCSCF) wave features. The monograph is meant to facilitate the paintings of quantum chemists, and should function an invaluable source for graduate-level scholars of the sector.

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Extra info for A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry 29)

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Oc. 6 . 59) The Configuration Interaction (CI) Wavefunction In closed-shell SCF theory, a wavefunction is constructed as a single determinant. 60) The CI are the Cl expansion coefficients and 4)/ the CSFs. 63) CJIIIJ where H ei„ is the usual Hamiltonian given by eq. 3). 1) mo Q.!! 65) ijkl Q" and G" are the one- and two-electron coupling constants between con fi gurations and molecular orbitals [23]. 71) =Q and Gijki = Gijlk = G jikl = Gjk = Gklij= = Glkij = Glkji . 72) 18 CHAPTER 2. BASIC CONCEPTS AND DEFINITIONS Each configuration is constructed using a set of molecular orbitals from a given wavefunction, commonly called the reference wavefunction.

Simons, Second Quantization-Based Methods in Quantum Chemistry, Academic Press, New York, 1981. 7. F. Schaefer, Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory, Clarendon Press, Oxford, 1984 , 8. J. Hehre, L. R. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley & Sons, New York, 1986. 9. E. Dykstra, Ab Initio Calculation of the Structures and Properties of Molecules, Elsevier, Amsterdam, 1988. 10. A. S. Ostlund, Modern Quantum Chemistry, First Edition, Revised, McGrawHill, New York, 1989.

21. R. M. Riera, A General SCF Theory, Springer-Verlag, Berlin, 1978. 22. I. F. Schaefer editor, Plenum, New York, Vol. 189 (1977). CHAPTER 2. BASIC CONCEPTS AND DEFINITIONS 28 23. R. Davidson, Reduced Density Matrices in Quantum Chemistry, Academic Press, New York, 1976 24. -J. P. Lawley editor, John Wiley & Sons, New York, Vol. 1 (1987). 25. R. P. Lawley editor, John Wiley & Sons, New York, Vol. 63 (1987). 26. O. P. Lawley editor, John Wiley & Sons, New York, Vol. 399 (1987). 27. P. Pulay, Mol.

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