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- W2029449853 abstract "The matrix elements needed in a CI-SD, CEPA, MP2, or MP3 calculation with linear r12-dependent terms for closed-shell states are derived, both exactly and in a consistent approximate way. The standard approximation B guarantees that in the atomic case the error due to truncation of the basis at some angular momentum quantum number L goes as ∼L−7, at variance with L−3 in conventional calculations (without r12 terms). Another standard approximation A has errors ∼L−5, but is simpler and—for moderate basis sets—somewhat better balanced. The explicit expressions for Mo/ller–Plesset perturbation theory of second and third order with linear r12 terms (MP2-R12 and MP3-R12, respectively) are explicitly given in the two standard approximations." @default.
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- W2029449853 date "1991-02-01" @default.
- W2029449853 modified "2023-10-16" @default.
- W2029449853 title "Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory" @default.
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