Configuration Interaction Wave Functions
The Hartree-Fock (HF) wave function for a molecule describes each orbital in the self-consistent average field of all the orbitals. This is the best single Slater determinant and forms a useful starting point for developing an accurate wave function. An improved wave function and energy can be obtained by expanding in a series of Slater determinants. Such an expansion is referred to as a configuration interaction (CI) wave function (Shavitt, 1977).
KeywordsWave Function Configuration Interaction Slater Determinant Natural Orbital Reference Space
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- Ahlrichs, R., 1982, Pair correlation theories, in: “Methods in Computational Molecular Physics,” G.H.R. Diercksen and S. Wilson, eds., D. Reidel, Dordrecht.Google Scholar
- Chakravorty, S.J., and Davidson, E.R., 1992, private communication, Čižek, J., 1966, On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods, J. Chem. Phys. 45: 4256.Google Scholar
- Condon, E.U., and Shortley, G.H., 1967, “The Theory of Atomic Spectra,” Cambridge University Press, London.Google Scholar
- Davidson, E.R., 1974a, Configuration interaction description of electron correlation, in: “The World of Quantum Chemistry,” R. Daudel and B. Pullman, eds., Reidel, New York.Google Scholar
- Davidson, E.R., 1976, “Reduced Density Matrices in Quantum Chemistry,” Academic Press, New York.Google Scholar
- Davidson, E.R., 1991, MELD: A many electron description, in: “Modern Techniques in Computational Chemistry: MOTECC-91,” E. Clementi, ed., Escom, London.Google Scholar
- Murray, C., and Davidson, E.R., 1992, Different forms of perturbation theory for the calculation of the correlation energy, Int. J. Quant. Chem., in press.Google Scholar
- Paldus, J., 1976, Many-electron correlation problem. A group theoretical approach, in: “Theoretical Chemistry: Advances and Perspectives,” H. Eyring and D. Henderson, eds., Vol. 2, Academic Press, New York.Google Scholar
- Shavitt, I., 1977, The method of configuration interaction, in: “Methods of Electronic Structure Theory, Vol. 3,” H.F. Schaefer, III, ed., Plenum Press, New York.Google Scholar
- Shavitt, I., 1978, Matrix element evaluation in the unitary group approach to the electron correlation problem, Int. J. Quant. Chem. Symp. 12:5.Google Scholar
- Wahl, A.C., and Das, G., 1977, The multiconfiguration self-consistent field method, in: “Methods of Electronic Structure Theory, Vol. 3,” H.F. Schaefer, III, ed., Plenum Press, New York.Google Scholar