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 larg er systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry o ptimized by a semiempirical molecular orbital method such as Austin Model I , without sacrificing accuracy should be aimed for. In this paper, we repor t 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.