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Calculation of the interaction energy in a localized representation for a trimer (Ne 3 ) system
Author(s) -
Kozmutza C.,
Kapuy E.,
Evleth E.M.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141003
Subject(s) - transferability , intramolecular force , supermolecule , trimer , interaction energy , basis (linear algebra) , basis set , representation (politics) , chemistry , superposition principle , electronic correlation , energy (signal processing) , computational chemistry , atomic physics , physics , computer science , molecule , quantum mechanics , mathematics , geometry , stereochemistry , dimer , density functional theory , organic chemistry , logit , machine learning , politics , political science , law
Abstract We studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets. Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Ne 2 and Ne 3 systems. It was shown that for the LOs the transferability is satisfied to a good extent and due to the transferability the interaction energy at the correlated level can be calculated by using only the LOs of the supermolecule. The basis set superposition error (BSSE) is simply extracted from the intramolecular parts of the correlation energy. The two‐ and three‐body interaction energies have been investigated for the studied systems. © John Wiley & Sons, Inc.