SCF theory of intermolecular interactions without basis set superposition error

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Abstract

Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to correct for BSSE.) The formalism excluding the BSSE results in a non-Hermitean Fock matrix; an algorithm is proposed to obtain the required molecular orbitals, in which no integral transformation is needed.

Original languageEnglish
Pages (from-to)115-121
Number of pages7
JournalChemical Physics Letters
Volume136
Issue number2
DOIs
Publication statusPublished - May 1 1987

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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