Correlation energies in the interaction energy of molecules. The water dimer

The interaction energy of two H 2O molecules was computed via the ‘localized’ supermolecule method. The essence of the approach applied lies in using a specific localization of the canonical orbitals of the dimer molecule both in the occupied and in the virtual spaces, respectively. This localizatio...

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Bibliographic Details
Published in:Chemical physics letters 1994-08, Vol.226 (5), p.484-490
Main Authors: Kapuy, E., Kozmutza, C.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Effects of atomic and molecular interactions on electronic structure
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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Summary:The interaction energy of two H 2O molecules was computed via the ‘localized’ supermolecule method. The essence of the approach applied lies in using a specific localization of the canonical orbitals of the dimer molecule both in the occupied and in the virtual spaces, respectively. This localization scheme, combined with our method elaborated and named the localized many-body perturbation theory, LMBPT, makes it possible to investigate the correlation energy contributions to the interaction energy at several levels of the MBPT in a straightforward manner.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(94)00774-8