Belongs to Relativistic CI part.
This module generates two-electron integrals over the active spinors. ROTRAN transforms a Dacre and Elder list of two-electron integrals generated by RELTWEL. The formalism of Dacre and Elder was extended by Aerts to handle double group symmetry. In this module Pitzer's theorem is used and the full point group symmetry and time-reversal symmetry are exploited.
MOLFDIR Contents Back to Overview