Solution of the Hartreendash;Fock equations by a pseudospectral method: Application to diatomic molecules

摘要

An improved version of the pseudospectral method is used to accurately solve the Hartreendash;Fock equations for the neon atom and the diatomic molecules H2and Li2. Because the method eliminates twohyphen;electron integrals and is amenable to efficient vectorization on a supercomputer, order of magnitude reductions in computation time can be expected for large polyatomic molecules (for which a straightforward generalization of the procedure described here exists). The present work demonstrates that accuracy comparable to conventional methods can be achieved by the pseudospectral technique.