Hermitian Fock matrix in the chemical Hamiltonian approach: Fulfilling Löwdin's prediction

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Following a remark of Löwdin, a technique is developed permitting one to formulate the BSSE-fee SCF equations of the chemical Hamiltonian approach (CHA) by using a Hermitian Fock matrix. Contrary to the usual CHA practice, the energy is also calculated with the means of the same Fock matrix. This scheme reproduces exactly the CHA-SCF results usually obtained by using a non-Hermitian Fock matrix for computing the orbitals and a conventional Hermitian one for computing the energy.

Original languageEnglish
Pages (from-to)89-91
Number of pages3
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number1
DOIs
Publication statusPublished - Oct 5 2002

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Hamiltonians
self consistent fields
matrices
predictions
orbitals
energy

Keywords

  • Chemical Hamiltonian approach (CHA)
  • Fock matrix
  • Hermitian CHA Fock matrix
  • Hermitization
  • Intermolecular interaction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Hermitian Fock matrix in the chemical Hamiltonian approach : Fulfilling Löwdin's prediction. / Mayer, I.

In: International Journal of Quantum Chemistry, Vol. 90, No. 1, 05.10.2002, p. 89-91.

Research output: Contribution to journalArticle

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