Application of STO basis sets to the finite element method in quantum chemistry

<正> A new scheme combining the finite element method and the basis set expansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the total energies of H2 , H2, LiH, Li2. BH, N2 and CO molecules have been calculated. In comparison with the results obtained with the traditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts.