화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.2, 779-784, 2006
Behavior of density functionals with respect to basis set. 3. Basis set superposition error
The impact of basis set superposition error (BSSE) upon molecular properties determined Using the density functionals B3LYP, B3PW91, B3P86, BLYP, BPW91, and BP86 in combination with the correlation consistent basis sets [cc-pVnZ, where n = D(2), T(3), Q(4), and 5] for a set of first-row closed-shell molecules has been examined. Correctine, for BSSE enables the irregular convergence behavior in molecular properties Such as dissociation energies with respect to increasing basis set size, noted in earlier studies, to be improved. However, for some molecules and functional combinations, BSSE correction alone does not improve the irregular convergence behavior.