APPLICATION OF STO BASIS-SETS TO THE FINITE-ELEMENT METHOD IN QUANTUM-CHEMISTRY

A new scheme combining the finite element method and the basis set exp ansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the sol ution of Hartree-Fock-Slater equation have been investigated, and the total energies of H-2(+), H-2, LiH, Li-2, BH, N-2 and CO molecules hav e been calculated. In comparison with the results obtained with the tr aditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts.