The RELONEL program


Belongs to Dirac-Fock part.

This module generates one-electron integrals over the symmetry adapted functions. It calculates the overlap, potential energy, the "sigma.p" and kinetic energy integrals. The module also gives some measure of the extend to which the large component functions are balanced by the small component functions. If the small component functions are formed using the kinetic balance on the large component function the measure is zero. When using uncontracted, kinetically balanced, basis sets this measure gives a useful check on input errors.


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