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 Lagrangian multipliers coupling closed and open shells

Computer Physics Communications

Volumn 116, Issue 2-3, 1999, Pages 137-277

  Krebs, Stefan ^a,b  

^a UNIVERSITY OF WUPPERTAL   (Germany)

^b SAP RESEARCH   (Germany)

Author keywords

LCAO MO approximation; Off diagonal lagrangian multipliers; Open shell systems; Restricted Hartree Fock (RHF) Self Consistent Field (SCF) method; Roothaan equations; Slater determinants; Symmetry Adapted Atomic orbitals (SAOs)

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; MATHEMATICAL MODELS;

OFF-DIAGONAL LAGRANGIAN MULTIPLIERS; OPEN-SHELL SYSTEMS; RESTRICTED HARTREE-FOCK (RHF) SELF-CONSISTED FIELD (SCF) EQUATIONS; ROOTHAAN EQUATIONS; SLATER DETERMINANTS; SYMMETRY-ADAPTED ATOMIC ORBITALS (SAO);

LAGRANGE MULTIPLIERS;

EID: 0033076911     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(98)00100-3     Document Type: Article

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