Abstract
We apply L€ canonical orthogonalization method to investigate the linearly dependent problem arising from the variational calculation of atomic systems using Slater-type orbital configuration-interaction (STO-CI) basis functions. With a specific arithmetic precision used in numerical computations, the nonorthogonal STO-CI basis is easily linearly dependent when the number of basis functions is sufficiently large. We show that L€ canonical orthogonalization method can successfully overcome such problem and simultaneously reduce the dimension of basis set. This is illustrated first through an S-wave model He atom, and then the real two-electron atoms in both the ground and excited states. In all of these calculations, the variational bound state energies of the two-electron systems are obtained in reasonably high accuracy using over-redundant STO-CI bases, however, without using extended high-precision technique. V C 2015 Wiley Periodicals, Inc.
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