A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules (Q1184591)

To solve numerically the restricted Hartree-Fock equations for diatomic molecules, a combination of the multigrid method and the Orthomin method with Gauss-Seidel relaxation as preconditioner is used. The differential equations are approximated to the sixth order and the solution is extrapolated to the eighth order. The iterative procedure to solve the implicit restricted Hartree-Fock equations; the coordinate system and discretization; a multigrid cycle as a linear equation solver; computational details, results from both atomic and diatomic calculations, and conclusions are presented.