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Etudes en methode de Hartree–Fock avec projection. I. Fonctions propres de S 2 . Evaluation de l'energie
Author(s) -
Lefebvre R.,
Prat R. F.
Publication year - 1969
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560030113
Subject(s) - projection (relational algebra) , projector , physics , spin (aerodynamics) , mathematical physics , operator (biology) , space (punctuation) , energy (signal processing) , hartree–fock method , atomic orbital , mathematics , combinatorics , quantum mechanics , chemistry , optics , algorithm , biochemistry , repressor , gene , transcription factor , thermodynamics , electron , linguistics , philosophy
The rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non‐relativistic energy associated with a spin‐projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first‐ and second‐order density matrices (8)) or by mixed space and spin permutation operator ( GF method (9)).