Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Addi...

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Vydáno v:J Chem Phys
Hlavní autoři: Dixit, Anant, Claudot, Julien, Lebègue, Sébastien, Rocca, Dario
Médium: Artigo
Jazyk:Inglês
Vydáno: AIP Publishing LLC 2017
Témata:
Communications
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5457293/
https://ncbi.nlm.nih.gov/pubmed/28595409
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4985096
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