BSSE-free SCF theories: A comment

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Some aspects of treating the basis set superposition error (BSSE) problem at the SCF level are briefly discussed. It is stressed that contrary to the recurring propositions in the literature the BSSE-problem cannot be properly handled by restricting each molecular orbital to be expanded in the basis of only one of the monomers, because this also excludes the physically important, true charge-transfer effects. The discussion is illustrated by some calculations performed for water dimer and for two pairs of nucleic bases (thymine-adenine and uracil-adenine) which are compared with those in the recent paper of Gianinetti et al. [E. Gianinetti, M. Raimondi, E. Tornaghi, Int. J. Quant. Chem. 60 (1996) 157]. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)427-434
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

Fingerprint

adenines
Adenine
self consistent fields
uracil
Thymine
Uracil
thymine
Molecular orbitals
Base Pairing
Dimers
Charge transfer
molecular orbitals
monomers
Monomers
dimers
charge transfer
Water
water

Keywords

  • BSSE problem
  • Nucleic bases
  • SCF theories

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

BSSE-free SCF theories : A comment. / Hamza, A.; Vibók, A.; Halász, G.; Mayer, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 427-434.

Research output: Contribution to journalArticle

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