On the role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces)

W. Jakubetz, H. Lischka, P. Rosmus, P. Schuster

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)-, H2O, (H2F)+ and (FHF)-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.

Original languageEnglish
Pages (from-to)38-41
Number of pages4
JournalChemical Physics Letters
Volume11
Issue number1
DOIs
StatePublished - Sep 15 1971

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