Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 121; no. 11; pp. 2265 - 2273
• Main Authors: Kashinski, D. O, Chase, G. M, Nelson, R. G, Di Nallo, O. E, Scales, A. N, VanderLey, D. L, Byrd, E. F. C
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 23.03.2017

We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split val...