| Abstract: | The general extended geminal model is reviewed and two new approximate models EXGEM 2 and EXGEM 3 are introduced. In a test calculation on water using a double-zeta basis set, the approximate models recover 93.4% of the full CI correlation energy defined within the same basis set. A test calculation on the neon atom demonstrates that the performance of the models in comparison with the full CI , will improve as the basis set is increased. It is suggested that for basis sets of moderate and large size, and which include polarization functions, the extended geminal models are likely to recover 95%–97% of the correlation energy obtainable by the full CI . |
