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- W1981401219 abstract "High‐order Mo/ller–Plesset perturbation calculations have been carried out for several small molecules and compared to full configuration interaction (FCI) results. The convergence of the Mo/ller–Plesset series is found to depend crucially on the one‐electron basis sets. Addition of diffuse basis functions leads in some cases to divergent behavior of the Mo/ller–Plesset series, even for highly single reference dominated systems as Ne and HF. The results thus questions the usefulness of higher‐order perturbation calculations as a vehicle for obtaining arbitrary accuracy of quantum chemical calculations and raises the fundamental theoretical question: When does Mo/ller–Plesset perturbation theory converge for many‐electron systems in extended basis sets?" @default.
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- W1981401219 date "1996-09-22" @default.
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- W1981401219 title "Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory" @default.
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- W1981401219 doi "https://doi.org/10.1063/1.472352" @default.
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