A decomposition of the total energy at the HF-SCF level and at several levels of correlation: IV. A study of the interaction in H2O-AlH2OH + NH3 at the correlated level

Cornelia Kozmutza, Erno Tfirst, László Udvardi

Research output: Contribution to journalArticle

Abstract

The method of separated molecular orbitals (SMOs) combined with the localized many-body perturbation theory (LMBPT) has already proved useful for partitioning the energy at several levels of correlation in various weakly interacting systems. The energy decomposition into different contributions according to the interacting units is discussed for a zeolite model system in the present paper. The effect of basis set superposition is also considered, using the SMO-LMBPT scheme.

Original languageEnglish
Pages (from-to)261-265
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume455
Issue number2-3
DOIs
Publication statusPublished - Dec 18 1998

Keywords

  • Electron correlation
  • Weak molecular interaction

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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