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Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2018

Range-separated density-functional theory applied to the beryllium dimer and trimer

Peter Reinhardt
Julien Toulouse
Andreas Savin
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Résumé

The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provided by multi-reference averaged coupled-pair functional calculations, we assess several variants of range-separated density-functional theory, combining long-range second-order perturbation theory or coupled-cluster theory with a short-range density functional. The results show that i) long-range second-order perturbation theory is not sufficient, ii) long-range coupled-cluster theory gives reasonably accurate potential energy curves, but iii) provided a relatively large value of $\mu=1$ bohr$^{-1}$ for the range-separation parameter is used. The article is dedicated to the memory of J\'anos G. \'Angy\'an.
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hal-01879159 , version 1 (22-09-2018)

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Peter Reinhardt, Julien Toulouse, Andreas Savin. Range-separated density-functional theory applied to the beryllium dimer and trimer. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, In press. ⟨hal-01879159⟩
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