Abstract: In the framework of finite element approach, a new calculation scheme is proposed through combining the conventional finite element approach and the basis set expansion method in quantum chemistry. Under the new scheme, total energies in the ground states for diatom molecules Li₂, LiH, and BH are calculated on parallel computer DAWN1000. In comparison with the traditional finite element approach,it is found that the more accurate results can been obtained through the new scheme with same computational efforts.

Key words: finite element approach, quantum chemistry, slater basis function, parallel computation