Abstract
We discuss modern trends in the theory and practice of full configuration interaction calculations. We pay the most attention to the wave operator method, in which the wave function is considered as the kernel of a many-particle operator. The corresponding operator equation, equivalent to the Schrödinger equation, automatically leads to a convenient matrix algorithm. We also discuss an alternative approach based on the pairing operator, generalizing the construction of the wave function in the method of one-particle spin-pairing amplitudes.
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Kharkov University. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 413–426, July–August, 1991. Original article submitted January 14, 1991.
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Luzanov, A.V. Operator methods in full configuration interaction theory for molecular systems. Theor Exp Chem 27, 356–367 (1991). https://doi.org/10.1007/BF01372507
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DOI: https://doi.org/10.1007/BF01372507