ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET .2. CONFIRMATION WITH A TOTAL OF 76 CASES

Further calculations were performed to confirm that the scaling proced ure in the calculation of core-electron binding energies proposed by C hong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving eleme nts from the third period such as SF4 and ClF3. In all cases the scale d pVTZ basis performs almost as well as the much larger cc-pVSZ. The a verage absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (C) 1997 Elsevier Scie nce B.V.