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Explicit formulas for the Hamiltonian matrix elements (1989)

Lim, Tiong-Koon

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 35 (1989), S. 551-566

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560350408

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