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
M. Pulfer et al., 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, Chemical physics, 216(1-2), 1997, pp. 91-98
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.