Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

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