The Coulomb Hole of the Ne Atom

The Coulomb Hole of the Ne Atom

Abstract We analyze the Coulomb hole of Ne from highly‐accurate CISD wave functions obtained from optimized even‐tempered basis sets. Using a two‐fold extrapolation procedure we obtain highly accurate results that recover 97 % of the correlation energy. We confirm the existence of a shoulder in the...

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Bibliographic Details
Main Authors: Dr. Mauricio Rodríguez‐Mayorga, Dr. Eloy Ramos‐Cordoba, Prof. Xabier Lopez, Prof. Miquel Solà, Prof. Jesus M. Ugalde, Dr. Eduard Matito
Format: Article
Language:English
Published: Wiley-VCH 2019-04-01
Series:ChemistryOpen
Subjects:
Coulomb hole
Neon
electronic structure
benchmark
electron correlation
core electrons
Online Access:https://doi.org/10.1002/open.201800235

Internet

https://doi.org/10.1002/open.201800235

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