Numerical solutions of the orbital equations for diatomic molecules

A basis of Hermite splines is used in conjunction with the collocation meth od to solve the orbital equations for diatomic molecules. Accurate solution s of the Hartree-Fock equations are obtained using iterative methods over m ost regions of space, while solving the equations by Gaussian elimination n ear the nuclear centres. In order to improve the speed and accuracy of our iterative scheme, a new self-adjoint form of the Hartree-Fock equation is d erived. Using this new equation, our iterative subroutines solve the Hartre e-Fock equations to one part in 10(6). The Gaussian elimination routines ar e accurate to better than one part in 10(8).