Abstract: By means of the geminal N-electron basis set, the LiHmolecule is calculated, where the ab initio STO-6G basis set has been used. The calculated results show that for spin singlet and triplet states of LiHmolecule we can accurate the results via an adequate choice of a small number of the geminal N-electron bases without using the full geminal N-electron basis set.

Key words: Symplectic group, Geminal function, N-electron basis set, LiH