Determination of Many-Particle Integrals by the Method of Distance Functions
Abstract:
An interpolative method for determining many-particle integrals
needed in quantumchemical calculations is proposed.
The basic idea is that integrals involving the inverse powers of
intermolecular distance can be approximated by interpolation of
integrals involving only positive powers of the intermolecular
distance and the latter ones are much easier to compute.
As aprobably most natural tool for interpolation the use of an auxiliary
quantity called the distance function is discussed.
The method can be considerably generalized (e.g., to many-particle integrals).
Numerical results obtained by applying a preliminary form of the
method to two-center integrals resulting from Slater-type base are given.