A new procedure for constructing double group symmetry functions is presented. Using this method integrals over Hermitian operators can become real quantities, even though the integrand and the functions themselves are complex. This is especially of interest to 4-component relativistic methods that use the Dirac-Coulomb Hamiltonian directly in electronic structure calculations.
|Number of pages||7|
|Journal||Chemical Physics Letters|
|Publication status||Published - 26-Apr-1996|
- TIME-REVERSAL SYMMETRY