Author/Authors :
Challacombe، نويسنده , , Matt and Schwegler، نويسنده , , Eric and Almlِf، نويسنده , , Jan، نويسنده ,
Abstract :
We demonstrate that the Cartesian multipole interaction tensor may be evaluated with recurrence relations analogous to the McMurchie-Davidson algorithm for calculation of electron repulsion integrals. With these recursion relations all elements of the Cartesian multipole tensor through order L may be calculated in O(L4) CPU time, in contrast to current methods that scale as O(L6).