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Equation matricielle de Hartree‐Fock permettant de déterminer la n ième harmonique
Author(s) -
Smet F.,
Van Groenendael A.
Publication year - 1982
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.560210611
Subject(s) - matrix (chemical analysis) , physics , hartree–fock method , constraint (computer aided design) , harmonic , mathematical physics , mathematics , quantum mechanics , chemistry , geometry , chromatography
The system of time‐dependent Hartree‐Fock equations allowing the calculation the of n th harmonic generation is established by using the same method used in a former paper in the same conditions. These equations are still subjected to orthonormalization conditions. Then by using a recurrence method, we express these equations in matrix form, as well as the orthonormalization conditions; and, as in the former paper, we then replace the solution of the matrix equation subjected to a constraint by that of a free equation. Finally the elimination of the spin variables allows a further simplification. So we obtain an equation allowing the calculation of the n th harmonic generation.