Theoretical Details To Partial AO Algorithms
The basic idea of partial AO algorithms is easily explained for the following term:
which is calculated as
a) partial transformation of the amplitudes from MO to AO representation
b) contraction with AO integrals
c) back transformation to the MO representation
In this way, a full transformation of the AO two-electron integrals is avoided and the disk space requirements are drastically reduced.