Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets

Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.