A fast and accurate method for the calculation of molecular overlap integrals involving exponentialhyphen;type orbitals is discussed on the basis of the Fourier transform convolution theorem. The overlap integrals are related to a onehyphen;dimensional integral for which an exact analytical expression is given in a computationally convenient form. The numerical stability of the analytical expression is examined over a wide range of values of relevant parameters. Alternative procedures for evaluating the onehyphen;dimensional integral in regions of the parameter space where the analytical expression becomes unreliable are examined. The speed, accuracy, and the range of applicability of the method for the evaluation of overlap integrals are discussed in the light of recent work by other authors.
展开▼
