Behavior of Density Functionals with Respect to Basis Set. 3. Basis Set Superposition Error

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 110; no. 2; pp. 779 - 784
• Main Authors: Wang, Nick X, Venkatesh, Krishna, Wilson, Angela K
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 19.01.2006
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp0541664

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. Correcting 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.