The interaction of chemical bonds. III. Perturbed strictly localized geminals in LMO basis

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Abstract

The formalism of strictly localized geminals (SLGs) is summarized. It is shown that the SLG wave function serves as an appropriate multiconfigurational reference state that can easily be improved by perturbational, CI‐ or coupled cluster‐type procedures. The possibility of expanding the geminals in the basis set of localized Hartree‐Fock molecular orbitals (LMOs) is discussed. Sample calculations on H4, CH4, H2O, and He…He systems are reported. © 1994 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)563-574
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume52
Issue number2
DOIs
Publication statusPublished - 1994

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Chemical bonds
Molecular orbitals
chemical bonds
Wave functions
molecular orbitals
wave functions
formalism
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The formalism of strictly localized geminals (SLGs) is summarized. It is shown that the SLG wave function serves as an appropriate multiconfigurational reference state that can easily be improved by perturbational, CI‐ or coupled cluster‐type procedures. The possibility of expanding the geminals in the basis set of localized Hartree‐Fock molecular orbitals (LMOs) is discussed. Sample calculations on H4, CH4, H2O, and He…He systems are reported. {\circledC} 1994 John Wiley & Sons, Inc.",
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AB - The formalism of strictly localized geminals (SLGs) is summarized. It is shown that the SLG wave function serves as an appropriate multiconfigurational reference state that can easily be improved by perturbational, CI‐ or coupled cluster‐type procedures. The possibility of expanding the geminals in the basis set of localized Hartree‐Fock molecular orbitals (LMOs) is discussed. Sample calculations on H4, CH4, H2O, and He…He systems are reported. © 1994 John Wiley & Sons, Inc.

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