The ROTRAN program


Belongs to Relativistic CI part.

This module generates two-electron integrals over the active spinors. ROTRAN transforms a Dacre and Elder[5] list of two-electron integrals generated by RELTWEL. The formalism of Dacre and Elder was extended by Aerts[6] to handle double group symmetry. In this module Pitzer's[7] theorem is used and the full point group symmetry and time-reversal symmetry are exploited.


  MOLFDIR Contents        Back to Overview