FULL-POTENTIAL SCATTERED-WAVE CALCULATIONS FOR MOLECULES AND CLUSTERS - FUNDAMENTAL TESTS OF THE METHOD

We describe the testing of a non-muffin-tin extension to the scattered-wave method (due to Natoli, Benfatto, and Doniach Phys. Rev. A 34 4682 1986 for the calculation of one-electron energy eigenvalues and photoionization cross sections of molecules. For bound states the hydrogen molecular ion is used, and for continuum photoionization an ionized lithium pseudocluster is used, these being excellent tests because the analytic results are also known. Comparison of the results shows that the theory is correct and that the computational approach is feasible. © 1990 The American Physical Society.