A review on the derivation of the spin-restricted Hartree-Fock (RHF) self-consistent field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal multipliers coupling closed and open shells

DOI10.1016/S0010-4655(98)00100-3zbMath1007.81071MaRDI QIDQ1611942

Stefan Krebs

Publication date: 28 August 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

Born-Oppenheimer separation and approximationhigh-spinsinglet systems

Mathematics Subject Classification ID

Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

Cites Work

• Unnamed Item
• The density matrix in self-consistent field theory I. Iterative construction of the density matrix
• Self-Consistent Field Theory for Open Shells of Electronic Systems
• Analytical Methods in Hartree-Fock Self-Consistent Field Theory
• Self-consistent field, with exchange, for beryllium - II—The (2 s ) (2 p ) ³ P and ¹ P excited states
• The determination of molecular orbitals
• New Developments in Molecular Orbital Theory
• The molecular orbital theory of chemical valency. X. A method of calculating the ionization potentials of conjugated molecules

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