The chemical Hamiltonian approach in density functional theory

Martina Kieninger, Sándor Suhai, I. Mayer

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The chemical Hamiltonian approach (CHA) for handling the basis set superposition error problem in intermolecular interactions has been implemented within density functional theory (DFT) using Gaussian atomic basis sets. As test examples, the potential curves of the water dimer were calculated using the Vosko-Wilk-Nusair, Becke-Perdew and Perdew exchange-correlation functionals. Comparisons with the counterpoise correction method show that CHA within DFT performs as well as previously for Hartree-Fock.

Original languageEnglish
Pages (from-to)485-490
Number of pages6
JournalChemical Physics Letters
Volume230
Issue number6
DOIs
Publication statusPublished - Dec 9 1994

Fingerprint

Hamiltonians
Density functional theory
density functional theory
functionals
Dimers
dimers
Water
curves
water
interactions

ASJC Scopus subject areas

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

Cite this

The chemical Hamiltonian approach in density functional theory. / Kieninger, Martina; Suhai, Sándor; Mayer, I.

In: Chemical Physics Letters, Vol. 230, No. 6, 09.12.1994, p. 485-490.

Research output: Contribution to journalArticle

Kieninger, Martina ; Suhai, Sándor ; Mayer, I. / The chemical Hamiltonian approach in density functional theory. In: Chemical Physics Letters. 1994 ; Vol. 230, No. 6. pp. 485-490.
@article{4a2672e5a9144b60bbaa646a517808d7,
title = "The chemical Hamiltonian approach in density functional theory",
abstract = "The chemical Hamiltonian approach (CHA) for handling the basis set superposition error problem in intermolecular interactions has been implemented within density functional theory (DFT) using Gaussian atomic basis sets. As test examples, the potential curves of the water dimer were calculated using the Vosko-Wilk-Nusair, Becke-Perdew and Perdew exchange-correlation functionals. Comparisons with the counterpoise correction method show that CHA within DFT performs as well as previously for Hartree-Fock.",
author = "Martina Kieninger and S{\'a}ndor Suhai and I. Mayer",
year = "1994",
month = "12",
day = "9",
doi = "10.1016/0009-2614(94)01201-6",
language = "English",
volume = "230",
pages = "485--490",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

}

TY - JOUR

T1 - The chemical Hamiltonian approach in density functional theory

AU - Kieninger, Martina

AU - Suhai, Sándor

AU - Mayer, I.

PY - 1994/12/9

Y1 - 1994/12/9

N2 - The chemical Hamiltonian approach (CHA) for handling the basis set superposition error problem in intermolecular interactions has been implemented within density functional theory (DFT) using Gaussian atomic basis sets. As test examples, the potential curves of the water dimer were calculated using the Vosko-Wilk-Nusair, Becke-Perdew and Perdew exchange-correlation functionals. Comparisons with the counterpoise correction method show that CHA within DFT performs as well as previously for Hartree-Fock.

AB - The chemical Hamiltonian approach (CHA) for handling the basis set superposition error problem in intermolecular interactions has been implemented within density functional theory (DFT) using Gaussian atomic basis sets. As test examples, the potential curves of the water dimer were calculated using the Vosko-Wilk-Nusair, Becke-Perdew and Perdew exchange-correlation functionals. Comparisons with the counterpoise correction method show that CHA within DFT performs as well as previously for Hartree-Fock.

UR - http://www.scopus.com/inward/record.url?scp=4244050768&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4244050768&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(94)01201-6

DO - 10.1016/0009-2614(94)01201-6

M3 - Article

VL - 230

SP - 485

EP - 490

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -