Distributed Gaussian Basis Sets: A Stochastic Variational Approach for Diatomic Molecules

摘要

Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree-Fock calculations for the ground state of the nitrogen molecule.