Simplified ab-initio calculations on hydrogen-containing molecules

Abstract

The simplified ab-initio method described in an earlier paper is tested on some hydrogen-containing molecules. The performance is slightly below that found previously for molecules composed entirely of first-row atoms but should be suitable for applications where limited numerical accuracy is sufficient. The hope of improved performance through limited expansion of the basis, especially on hydrogen, is not realised and so alternative treatments of the two-electron many-centre integrals should be sought if greater numerical accuracy is required.