Abstract
A method is described for reducing a large part of the arithmetic of exact ab-initio SCF molecularorbital calculations based on Slater-type-orbitals without noticeable loss of numerical accuracy. The procedure involves the transformation to Lowdin orthogonalized orbitals and then invoking the NDDO approximation. The three- and four-centre two-electron integrals required are estimated by a truncated Ruedenberg expansion. All one-electron integrals are evaluated exactly. No empirical parameters are employed. Numerical tests on CO, OF2, O3 and ONF show that the NDDO approximation is very accurate for Lowdin functions and that the Ruedenberg expansion is arithmetically satisfactory for the SCF MO calculations.
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