The RELTWEL program


Belongs to Dirac-Fock part.

This module generates two-electron integrals over the scalar cartesian Gaussian functions. The integrals that are calculated can be divided in four groups (LL|LL), (SS|LL), (SS|SS) and (SL|SL). Other groups of integrals do not have a contribution to the two-electron interaction or are related to the four groups by permutation symmetry. The first three groups of integrals are used for the Coulomb part of the two-electron operator, while the last set of integrals (SL|SL) contribute to the Gaunt operator.


  MOLFDIR Contents        Back to Overview