Frozen localized molecular orbitals in electron correlation calculations - Exploiting the Hartree-Fock density matrix

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The Hartree-Fock density matrix is used to generate occupied and virtual molecular orbitals localized on a selected (active) region within a molecule. The orbitals are well suited for high level description of electron correlation in the active site. Orbitals outside the active site are not constructed explicitly, they provide a frozen core for the correlation calculation. Standard correlation methods are straightforward to apply and result local correlation energies. Transforming to locally canonical orbitals facilitates an iteration-free evaluation of local Møller-Plesset(MPn) energies. Selection of active orbitals does not produce dangling bonds since no chemical bonds are cut at the boundary.

Original languageEnglish
Pages (from-to)400-403
Number of pages4
JournalChemical Physics Letters
Volume450
Issue number4-6
DOIs
Publication statusPublished - Jan 4 2008

Fingerprint

Electron correlations
Dangling bonds
Correlation methods
Chemical bonds
Molecular orbitals
molecular orbitals
orbitals
Molecules
electrons
chemical bonds
iteration
energy
evaluation
molecules

ASJC Scopus subject areas

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

Cite this

Frozen localized molecular orbitals in electron correlation calculations - Exploiting the Hartree-Fock density matrix. / Surján, P.; Kohalmi, Dóra; Rolik, Z.; Szabados, A.

In: Chemical Physics Letters, Vol. 450, No. 4-6, 04.01.2008, p. 400-403.

Research output: Contribution to journalArticle

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