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@inproceedings{Saue1999QuaternionSI, title={Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method}, author={Trond Saue and H. J. Aa. Jensen}, year={1999} }

- Published 1999
DOI:10.1063/1.479958

A symmetry scheme based on the irreducible corepresentations of the full symmetry group of a molecular system is presented for use in relativistic calculations. Consideration of time-reversal symmetry leads to a reformulation of the Dirac–Hartree–Fock equations in terms of quaternion algebra. Further symmetry reductions due to molecular point group symmetry are then manifested by a descent to complex or real algebra. Spatial symmetry will be restricted to D2h and subgroups, and it will be… CONTINUE READING