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- W2024748095 abstract "Two alternative approaches to the problem of perturbative corrections to the method of configuration interaction with single substitutions (CIS) are discussed. The first approach provides individual corrections to the CIS excitation energies while the second one represents a different strategy which introduces perturbative corrections to the CIS matrix elements. It is shown that the second approach, which belongs to the less common perturb-then-diagonalize category, has several important advantages over the first one. One of the main problems of the traditionally formulated perturbation expansion is the presence of irreducible disconnected contributions which shows that the method is size-inextensive. The problem can be solved only by imposing additional approximations. It is shown that the perturb-then-diagonalize formulation provides all desirable features required in excitation energy calculations in a natural way and thus seems better suited for this kind of calculation." @default.
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- W2024748095 date "2006-07-10" @default.
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- W2024748095 title "On perturbative corrections to excitation energies from configuration interaction singles" @default.
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- W2024748095 doi "https://doi.org/10.1080/00268970600673413" @default.
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