The Hylleraas‐CI method in molecular calculations. III. Implementation and numerical verification of a three‐electron many‐center theory

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Abstract
The general theory of three‐electron Hylleraas‐Configuration‐Interaction method using linear correlation factors of the form rij has been implemented for molecular systems using cartesian Gaussians as basis sets. A brief review of the theory and the form of the three‐electron integrals is presented. Additionally, a table of numerical values of some selected three‐electron integrals is given. Results from test calculations on H3 using the full form of the theory are presented for some simple basis sets. A discussion of the computational problems that need to be overcome before this approach is competitive with traditional methods is included.