SCF theory of intermolecular interactions without basis set superposition error

Research output: Contribution to journalArticle

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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

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self consistent fields
Hamiltonians
integral transformations
interactions
Molecular orbitals
molecular orbitals
monomers
Monomers
formalism
matrices

ASJC Scopus subject areas

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

Cite this

SCF theory of intermolecular interactions without basis set superposition error. / Mayer, I.; Vibók, A.

In: Chemical Physics Letters, Vol. 136, No. 2, 01.05.1987, p. 115-121.

Research output: Contribution to journalArticle

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