Abstract
The algorithm proposed previously for calculating the full configuration interaction using the variation matrix of the wave operator involves the numerical solution of the corresponding incomplete eigenvalue problem based on iterated Krylov’s subspaces. In practice, that means using the multistep gradient method as a special version of the Lanczos method. The high efficiency of this algorithm, which can readily be used in personal computer calculations, is proved by particular ab initio calculations of the full configuration interaction for the helium and beryllium atoms as well as by semiempirical calculations of π-shells for naphthalene and diphenylene. The algorithm is of particular assistance in obtaining numerous excited states, which are used for determining various spectral sums (polarizability, van der Waals interaction constants, and photoionization cross sections).
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Translated fromZhumal Struktumoi Khimii, Vol. 38, No. 1, pp. 14–22, January–February, 1997.
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Ivanov, V.V., Luzanov, A.V. Semiempirical andab initio calculations of the full configuration interaction using iterated Krylov’s spaces. J Struct Chem 38, 10–17 (1997). https://doi.org/10.1007/BF02768801
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DOI: https://doi.org/10.1007/BF02768801